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1 hit(s) found in 0.05 seconds
Search term: VAUZPEZRTUKTDI-UHFFFAOYAP
Found by InChIKey (full match)
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ChemSpider ID: |
3658240
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Empirical Formula: |
C42H36ClFN4O6
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Molecular Weight: |
747.2098
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Nominal Mass: |
746
Da
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Average Mass: |
747.2098
Da
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Monoisotopic Mass: |
746.230741
Da
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Systematic Name: |
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SMILES: |
Fc1ccc(cc1)NN8C(=O)C9CC2/C(=C\CC3C(=O)N(C(=O)C23)c5ccc(N4CCOCC4)cc5)C(c6ccccc6O)C9(c7ccc(Cl)cc7)C8=O
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InChI: |
InChI=1/C42H36ClFN4O6/c43-25-7-5-24(6-8-25)42-34(39(51)48(41(42)53)45-27-11-9-26(44)10-12-27)23-33-30(37(42)31-3-1-2-4-35(31)49)17-18-32-36(33)40(52)47(38(32)50)29-15-13-28(14-16-29)46-19-21-54-22-20-46/h1-17,32-34,36-37,45,49H,18-23H2
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InChIKey: |
VAUZPEZRTUKTDI-UHFFFAOYAP
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Std. InChI: |
InChI=1S/C42H36ClFN4O6/c43-25-7-5-24(6-8-25)42-34(39(51)48(41(42)53)45-27-11-9-26(44)10-12-27)23-33-30(37(42)31-3-1-2-4-35(31)49)17-18-32-36(33)40(52)47(38(32)50)29-15-13-28(14-16-29)46-19-21-54-22-20-46/h1-17,32-34,36-37,45,49H,18-23H2
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Std. InChIKey: |
VAUZPEZRTUKTDI-UHFFFAOYSA-N
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ACD/LogP: |
4.32
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
4.29
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ACD/LogD (pH 7.4): |
4.32
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ACD/BCF (pH 5.5): |
1054.83
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ACD/BCF (pH 7.4): |
1128.05
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ACD/KOC (pH 5.5): |
4974.96
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ACD/KOC (pH 7.4): |
5320.32
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#H bond acceptors: |
10
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#H bond donors: |
2
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#Freely Rotating Bonds: |
7
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Polar Surface Area: |
99.7
Å2
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Index of Refraction: |
1.735
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Molar Refractivity: |
197.57
cm3
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Molar Volume: |
492.2
cm3
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Polarizability: |
78.32
10-24cm3
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Surface Tension: |
80.6
dyne/cm
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Density: |
1.51
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, 1, 0, 0, 0, 10, 0, 0, 1, 2, 13, 16, 4, 1, 25, 5, 4, 2, 2, 6, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.05 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.04 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 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 |
| 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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