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1 hit(s) found in 0.06 seconds
Search term: GMQXZKCUVVDVIL-UHFFFAOYAI
Found by InChIKey (full match)
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ChemSpider ID: |
3341109
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Empirical Formula: |
C30H38N2O10S
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Molecular Weight: |
618.6951
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Nominal Mass: |
618
Da
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Average Mass: |
618.6951
Da
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Monoisotopic Mass: |
618.224715
Da
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Systematic Name: |
4-(benzofuran-3-yl)-N-(2,2-dimethoxyethyl)-6-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonyl-amino]ethoxy]-N-methyl-5,6-dihydro-4H-pyran-2-carboxamide
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SMILES: |
O=S(=O)(c1ccc(OC)cc1)N(CCO)CCOC4O\C(C(=O)N(CC(OC)OC)C)=C/C(c2c3ccccc3oc2)C4
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InChI: |
InChI=1/C30H38N2O10S/c1-31(19-29(38-3)39-4)30(34)27-17-21(25-20-41-26-8-6-5-7-24(25)26)18-28(42-27)40-16-14-32(13-15-33)43(35,36)23-11-9-22(37-2)10-12-23/h5-12,17,20-21,28-29,33H,13-16,18-19H2,1-4H3
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InChIKey: |
GMQXZKCUVVDVIL-UHFFFAOYAI
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Std. InChI: |
InChI=1S/C30H38N2O10S/c1-31(19-29(38-3)39-4)30(34)27-17-21(25-20-41-26-8-6-5-7-24(25)26)18-28(42-27)40-16-14-32(13-15-33)43(35,36)23-11-9-22(37-2)10-12-23/h5-12,17,20-21,28-29,33H,13-16,18-19H2,1-4H3
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Std. InChIKey: |
GMQXZKCUVVDVIL-UHFFFAOYSA-N
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ACD/LogP: |
3.78
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
3.78
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ACD/LogD (pH 7.4): |
3.78
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ACD/BCF (pH 5.5): |
437.65
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ACD/BCF (pH 7.4): |
437.65
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ACD/KOC (pH 5.5): |
2704.71
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ACD/KOC (pH 7.4): |
2704.71
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#H bond acceptors: |
12
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#H bond donors: |
1
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#Freely Rotating Bonds: |
16
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Polar Surface Area: |
134.59
Å2
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Index of Refraction: |
1.618
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Molar Refractivity: |
160.1
cm3
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Molar Volume: |
456.9
cm3
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Polarizability: |
63.46
10-24cm3
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Surface Tension: |
61.8
dyne/cm
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Density: |
1.35
g/cm3
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Flash Point: |
436.7
°C
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Enthalpy of Vaporization: |
121.76
kJ/mol
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Boiling Point: |
798.4
°C at 760 mmHg
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Vapour Pressure: |
6.81E-27
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 1, 0, 0, 10, 8, 0, 1, 2, 10, 8, 15, 4, 16, 3, 1, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| 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 |
| 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 |
| 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 |
| 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 | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
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