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1 hit(s) found in 0.07 seconds
Search term: KPPCAAWLXJNSOP-UHFFFAOYAE
Found by InChIKey (full match)
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ChemSpider ID: |
3426695
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Empirical Formula: |
C35H42N4O6S
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Molecular Weight: |
646.7962
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Nominal Mass: |
646
Da
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Average Mass: |
646.7962
Da
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Monoisotopic Mass: |
646.282505
Da
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Systematic Name: |
diisopropyl 2,6-dimethyl-4-[1-phenyl-3-[4-(1-piperidylsulfonyl)phenyl]pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
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SMILES: |
O=S(=O)(c4ccc(c2nn(c1ccccc1)cc2C3C(/C(=O)OC(C)C)=C(\N\C(=C3\C(=O)OC(C)C)C)C)cc4)N5CCCCC5
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InChI: |
InChI=1/C35H42N4O6S/c1-22(2)44-34(40)30-24(5)36-25(6)31(35(41)45-23(3)4)32(30)29-21-39(27-13-9-7-10-14-27)37-33(29)26-15-17-28(18-16-26)46(42,43)38-19-11-8-12-20-38/h7,9-10,13-18,21-23,32,36H,8,11-12,19-20H2,1-6H3
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InChIKey: |
KPPCAAWLXJNSOP-UHFFFAOYAE
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Std. InChI: |
InChI=1S/C35H42N4O6S/c1-22(2)44-34(40)30-24(5)36-25(6)31(35(41)45-23(3)4)32(30)29-21-39(27-13-9-7-10-14-27)37-33(29)26-15-17-28(18-16-26)46(42,43)38-19-11-8-12-20-38/h7,9-10,13-18,21-23,32,36H,8,11-12,19-20H2,1-6H3
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Std. InChIKey: |
KPPCAAWLXJNSOP-UHFFFAOYSA-N
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ACD/LogP: |
7.64
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
7.63
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ACD/LogD (pH 7.4): |
7.64
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ACD/BCF (pH 5.5): |
372947.03
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ACD/BCF (pH 7.4): |
373839.56
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ACD/KOC (pH 5.5): |
338422.69
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ACD/KOC (pH 7.4): |
339232.56
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#H bond acceptors: |
10
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#H bond donors: |
1
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#Freely Rotating Bonds: |
11
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Polar Surface Area: |
119.42
Å2
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Index of Refraction: |
1.622
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Molar Refractivity: |
178.25
cm3
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Molar Volume: |
505.8
cm3
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Polarizability: |
70.66
10-24cm3
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Surface Tension: |
47.1
dyne/cm
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Density: |
1.27
g/cm3
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Flash Point: |
409.8
°C
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Enthalpy of Vaporization: |
109.86
kJ/mol
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Boiling Point: |
754
°C at 760 mmHg
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Vapour Pressure: |
1.28E-22
mmHg at 25°C
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Descriptors:
0, 0, 0, 1, 0, 0, 0, 5, 8, 0, 0, 0, 29, 10, 2, 1, 17, 4, 2, 2, 4, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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