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1 hit(s) found in 0.05 seconds
Search term: XOUNVPDQQWMOLC-UHFFFAOYAL
Found by InChIKey (full match)
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ChemSpider ID: |
3717133
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Empirical Formula: |
C23H18ClF5N6
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Molecular Weight: |
508.8742
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Nominal Mass: |
508
Da
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Average Mass: |
508.8742
Da
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Monoisotopic Mass: |
508.120163
Da
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Systematic Name: |
7-(chloro-difluoro-methyl)-2-(4-phenylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
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SMILES: |
FC(F)(F)c1ccc(cc1)c2nc3nc(nn3c(c2)C(Cl)(F)F)N5CCN(c4ccccc4)CC5
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InChI: |
InChI=1/C23H18ClF5N6/c24-22(25,26)19-14-18(15-6-8-16(9-7-15)23(27,28)29)30-20-31-21(32-35(19)20)34-12-10-33(11-13-34)17-4-2-1-3-5-17/h1-9,14H,10-13H2
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InChIKey: |
XOUNVPDQQWMOLC-UHFFFAOYAL
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Std. InChI: |
InChI=1S/C23H18ClF5N6/c24-22(25,26)19-14-18(15-6-8-16(9-7-15)23(27,28)29)30-20-31-21(32-35(19)20)34-12-10-33(11-13-34)17-4-2-1-3-5-17/h1-9,14H,10-13H2
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Std. InChIKey: |
XOUNVPDQQWMOLC-UHFFFAOYSA-N
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User Data
- experimental physchem properties
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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- predicted physchem properties
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The octanol/water partition coefficient is the ratio of the solubility of a compound in octanol to its solubility in water (also known as Kow). The logarithm of this partition coefficient is called log P. See also: logP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
7-[chloro(difluoro)methyl]-2-(4-phenylpiperazino)-5-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidine
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ACD/LogP: |
4.28
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
4.21
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ACD/LogD (pH 7.4): |
4.28
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ACD/BCF (pH 5.5): |
889.09
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ACD/BCF (pH 7.4): |
1054.63
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ACD/KOC (pH 5.5): |
4276.48
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ACD/KOC (pH 7.4): |
5072.73
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#H bond acceptors: |
6
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#H bond donors: |
0
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#Freely Rotating Bonds: |
4
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Polar Surface Area: |
49.56
Å2
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Index of Refraction: |
1.633
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Molar Refractivity: |
121.85
cm3
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Molar Volume: |
340.8
cm3
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Polarizability: |
48.3
10-24cm3
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Surface Tension: |
46.3
dyne/cm
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Density: |
1.49
g/cm3
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Flash Point: |
°C
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Enthalpy of Vaporization: |
kJ/mol
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Boiling Point: |
°C at 760 mmHg
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Vapour Pressure: |
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 8, 10, 0, 0, 21, 0, 0, 2, 0, 18, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.94 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.92 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.89 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.81 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.29 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.25 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.05 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.03 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.02 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
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