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1 hit(s) found in 0.08 seconds
Search term: BRTAHCDVWHWHFJ-UHFFFAOYAD
Found by InChIKey (full match)
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ChemSpider ID: |
3658425
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Empirical Formula: |
C31H27BrFN3O2
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Molecular Weight: |
572.4674
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Nominal Mass: |
571
Da
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Average Mass: |
572.4674
Da
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Monoisotopic Mass: |
571.12706
Da
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Systematic Name: |
2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethyl-phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
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SMILES: |
Brc5ccccc5OCc1cc(c(cc1C)C)C3C=2C(=O)CCCC=2N(C(=C3\C#N)\N)c4ccc(F)cc4
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InChI: |
InChI=1/C31H27BrFN3O2/c1-18-14-19(2)23(15-20(18)17-38-28-9-4-3-6-25(28)32)29-24(16-34)31(35)36(22-12-10-21(33)11-13-22)26-7-5-8-27(37)30(26)29/h3-4,6,9-15,29H,5,7-8,17,35H2,1-2H3
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InChIKey: |
BRTAHCDVWHWHFJ-UHFFFAOYAD
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Std. InChI: |
InChI=1S/C31H27BrFN3O2/c1-18-14-19(2)23(15-20(18)17-38-28-9-4-3-6-25(28)32)29-24(16-34)31(35)36(22-12-10-21(33)11-13-22)26-7-5-8-27(37)30(26)29/h3-4,6,9-15,29H,5,7-8,17,35H2,1-2H3
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Std. InChIKey: |
BRTAHCDVWHWHFJ-UHFFFAOYSA-N
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ACD/LogP: |
5.64
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
5.62
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ACD/LogD (pH 7.4): |
5.64
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ACD/BCF (pH 5.5): |
11026.05
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ACD/BCF (pH 7.4): |
11298.49
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ACD/KOC (pH 5.5): |
27045.92
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ACD/KOC (pH 7.4): |
27714.2
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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: |
56.57
Å2
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Index of Refraction: |
1.681
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Molar Refractivity: |
148.29
cm3
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Molar Volume: |
391.8
cm3
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Polarizability: |
58.78
10-24cm3
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Surface Tension: |
65.6
dyne/cm
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Density: |
1.46
g/cm3
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Flash Point: |
407.8
°C
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Enthalpy of Vaporization: |
109.41
kJ/mol
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Boiling Point: |
750.7
°C at 760 mmHg
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Vapour Pressure: |
2.03E-22
mmHg at 25°C
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Descriptors:
0, 0, 0, 2, 0, 0, 0, 4, 0, 0, 0, 0, 13, 10, 2, 2, 18, 0, 1, 3, 4, 6, 0, 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 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.06 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.02 |
| 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.01 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 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 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 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 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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