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1 hit(s) found in 0.04 seconds
Search term: NUQLJHQQWSLAGN-VEILYXNEBG
Found by InChIKey (full match)
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ChemSpider ID: |
4874377
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Empirical Formula: |
C34H28N4O6S2
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Molecular Weight: |
652.7393
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Nominal Mass: |
652
Da
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Average Mass: |
652.7393
Da
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Monoisotopic Mass: |
652.145025
Da
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Systematic Name: |
allyl (2Z)-5-(4-acetoxy-3-methoxy-phenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(2-thienyl)pyrazol-4-yl]methylene]-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate
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SMILES: |
O=C(Oc1ccc(cc1OC)C2N3C(=O)C(\S\C3=N\C(=C2\C(=O)OC\C=C)C)=C\c5cn(nc5c4sccc4)c6ccccc6)C
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InChI: |
InChI=1/C34H28N4O6S2/c1-5-15-43-33(41)29-20(2)35-34-38(31(29)22-13-14-25(44-21(3)39)26(17-22)42-4)32(40)28(46-34)18-23-19-37(24-10-7-6-8-11-24)36-30(23)27-12-9-16-45-27/h5-14,16-19,31H,1,15H2,2-4H3/b28-18-
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InChIKey: |
NUQLJHQQWSLAGN-VEILYXNEBG
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Std. InChI: |
InChI=1S/C34H28N4O6S2/c1-5-15-43-33(41)29-20(2)35-34-38(31(29)22-13-14-25(44-21(3)39)26(17-22)42-4)32(40)28(46-34)18-23-19-37(24-10-7-6-8-11-24)36-30(23)27-12-9-16-45-27/h5-14,16-19,31H,1,15H2,2-4H3/b28-18-
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Std. InChIKey: |
NUQLJHQQWSLAGN-VEILYXNESA-N
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ACD/LogP: |
6.79
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
6.79
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ACD/LogD (pH 7.4): |
6.79
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ACD/BCF (pH 5.5): |
84845.15
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ACD/BCF (pH 7.4): |
84845.15
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ACD/KOC (pH 5.5): |
117352.11
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ACD/KOC (pH 7.4): |
117352.11
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#H bond acceptors: |
10
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#H bond donors: |
0
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#Freely Rotating Bonds: |
11
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Polar Surface Area: |
165.86
Å2
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Index of Refraction: |
1.679
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Molar Refractivity: |
179.57
cm3
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Molar Volume: |
475.4
cm3
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Polarizability: |
71.18
10-24cm3
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Surface Tension: |
54.1
dyne/cm
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Density: |
1.37
g/cm3
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Flash Point: |
418.8
°C
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Enthalpy of Vaporization: |
111.94
kJ/mol
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Boiling Point: |
768.9
°C at 760 mmHg
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Vapour Pressure: |
1.48E-23
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 10, 2, 0, 0, 0, 7, 12, 5, 6, 29, 5, 2, 0, 4, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.26 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 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 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 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 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 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 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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