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1 hit(s) found in 0.05 seconds
Search term: SNDAPRSXRBWIOV-UHFFFAOYAN
Found by InChIKey (full match)
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ChemSpider ID: |
3432500
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Empirical Formula: |
C32H29ClN6O2S
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Molecular Weight: |
597.1297
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Nominal Mass: |
596
Da
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Average Mass: |
597.1297
Da
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Monoisotopic Mass: |
596.176122
Da
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Systematic Name: |
[4-(4-allyl-5-morpholino-1,2,4-triazol-3-yl)-3-amino-5-[(4-chlorophenyl)amino]-2-thienyl]-(4-phenylphenyl)methanone
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SMILES: |
Clc6ccc(Nc1sc(c(c1c3nnc(N2CCOCC2)n3C\C=C)N)C(=O)c5ccc(c4ccccc4)cc5)cc6
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InChI: |
InChI=1/C32H29ClN6O2S/c1-2-16-39-30(36-37-32(39)38-17-19-41-20-18-38)26-27(34)29(42-31(26)35-25-14-12-24(33)13-15-25)28(40)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h2-15,35H,1,16-20,34H2
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InChIKey: |
SNDAPRSXRBWIOV-UHFFFAOYAN
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Std. InChI: |
InChI=1S/C32H29ClN6O2S/c1-2-16-39-30(36-37-32(39)38-17-19-41-20-18-38)26-27(34)29(42-31(26)35-25-14-12-24(33)13-15-25)28(40)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h2-15,35H,1,16-20,34H2
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Std. InChIKey: |
SNDAPRSXRBWIOV-UHFFFAOYSA-N
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ACD/LogP: |
8.48
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
8.37
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ACD/LogD (pH 7.4): |
8.48
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ACD/BCF (pH 5.5): |
1000000
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ACD/BCF (pH 7.4): |
1000000
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ACD/KOC (pH 5.5): |
759203.5
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ACD/KOC (pH 7.4): |
970247.88
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#H bond acceptors: |
8
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#H bond donors: |
3
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#Freely Rotating Bonds: |
10
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Polar Surface Area: |
94.97
Å2
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Index of Refraction: |
1.7
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Molar Refractivity: |
168.19
cm3
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Molar Volume: |
434.8
cm3
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Polarizability: |
66.67
10-24cm3
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Surface Tension: |
56.3
dyne/cm
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Density: |
1.37
g/cm3
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Flash Point: |
467
°C
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Enthalpy of Vaporization: |
123.3
kJ/mol
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Boiling Point: |
848.5
°C at 760 mmHg
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Vapour Pressure: |
4.53E-29
mmHg at 25°C
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Descriptors:
0, 0, 0, 3, 0, 0, 0, 6, 0, 0, 0, 0, 6, 13, 4, 4, 28, 0, 1, 4, 2, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.97 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.90 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.85 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.81 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.70 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.39 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.24 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.16 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.16 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.06 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.05 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.01 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 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 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
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