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1 hit(s) found in 0.09 seconds
Search term: WRQVCHRGTKOWAD-UHFFFAOYAJ
Found by InChIKey (full match)
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ChemSpider ID: |
3409076
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Empirical Formula: |
C33H33ClN4OS
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Molecular Weight: |
569.1593
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Nominal Mass: |
568
Da
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Average Mass: |
569.1593
Da
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Monoisotopic Mass: |
568.206359
Da
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Systematic Name: |
2-amino-1-(2-chloro-3-pyridyl)-4-[2,4-dimethyl-5-(p-tolylsulfanylmethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
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SMILES: |
Clc1ncccc1N3C(=C(\C#N)C(C=2C(=O)CC(CC=23)(C)C)c4cc(c(cc4C)C)CSc5ccc(cc5)C)\N
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InChI: |
InChI=1/C33H33ClN4OS/c1-19-8-10-23(11-9-19)40-18-22-14-24(21(3)13-20(22)2)29-25(17-35)32(36)38(26-7-6-12-37-31(26)34)27-15-33(4,5)16-28(39)30(27)29/h6-14,29H,15-16,18,36H2,1-5H3
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InChIKey: |
WRQVCHRGTKOWAD-UHFFFAOYAJ
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Std. InChI: |
InChI=1S/C33H33ClN4OS/c1-19-8-10-23(11-9-19)40-18-22-14-24(21(3)13-20(22)2)29-25(17-35)32(36)38(26-7-6-12-37-31(26)34)27-15-33(4,5)16-28(39)30(27)29/h6-14,29H,15-16,18,36H2,1-5H3
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Std. InChIKey: |
WRQVCHRGTKOWAD-UHFFFAOYSA-N
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ACD/LogP: |
5.69
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
5.69
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ACD/LogD (pH 7.4): |
5.69
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ACD/BCF (pH 5.5): |
12438.83
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ACD/BCF (pH 7.4): |
12452.41
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ACD/KOC (pH 5.5): |
29682.13
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ACD/KOC (pH 7.4): |
29714.54
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#H bond acceptors: |
5
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#H bond donors: |
2
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#Freely Rotating Bonds: |
6
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Polar Surface Area: |
85.53
Å2
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Index of Refraction: |
1.675
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Molar Refractivity: |
163.25
cm3
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Molar Volume: |
434.3
cm3
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Polarizability: |
64.71
10-24cm3
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Surface Tension: |
65.6
dyne/cm
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Density: |
1.31
g/cm3
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Flash Point: |
415.6
°C
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Enthalpy of Vaporization: |
111.19
kJ/mol
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Boiling Point: |
763.5
°C at 760 mmHg
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Vapour Pressure: |
3.23E-23
mmHg at 25°C
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Descriptors:
0, 0, 0, 2, 1, 0, 0, 4, 0, 0, 0, 0, 22, 8, 0, 2, 18, 0, 1, 3, 4, 3, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.92 |
| 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 | HIVRT, HIV reverse transcriptase | 1rt1 | 0.27 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.14 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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