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1 hit(s) found in 0.06 seconds
Search term: MXUQWHPGMIKCFR-UHFFFAOYAE
Found by InChIKey (full match)
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ChemSpider ID: |
3688144
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Empirical Formula: |
C29H32N2O6S2
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Molecular Weight: |
568.7042
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Nominal Mass: |
568
Da
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Average Mass: |
568.7042
Da
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Monoisotopic Mass: |
568.170177
Da
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Systematic Name: |
[1-(butylsulfonylmethyl)-2-methoxy-ethyl] 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridyl]sulfanyl]acetate
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SMILES: |
O=S(=O)(CCCC)CC(OC(=O)CSc1nc(cc(c1C#N)c2ccccc2)c3ccc(OC)cc3)COC
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InChI: |
InChI=1/C29H32N2O6S2/c1-4-5-15-39(33,34)20-24(18-35-2)37-28(32)19-38-29-26(17-30)25(21-9-7-6-8-10-21)16-27(31-29)22-11-13-23(36-3)14-12-22/h6-14,16,24H,4-5,15,18-20H2,1-3H3
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InChIKey: |
MXUQWHPGMIKCFR-UHFFFAOYAE
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Std. InChI: |
InChI=1S/C29H32N2O6S2/c1-4-5-15-39(33,34)20-24(18-35-2)37-28(32)19-38-29-26(17-30)25(21-9-7-6-8-10-21)16-27(31-29)22-11-13-23(36-3)14-12-22/h6-14,16,24H,4-5,15,18-20H2,1-3H3
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Std. InChIKey: |
MXUQWHPGMIKCFR-UHFFFAOYSA-N
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ACD/LogP: |
5.51
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
5.51
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ACD/LogD (pH 7.4): |
5.51
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ACD/BCF (pH 5.5): |
9001.27
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ACD/BCF (pH 7.4): |
9001.27
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ACD/KOC (pH 5.5): |
23554.88
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ACD/KOC (pH 7.4): |
23554.88
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#H bond acceptors: |
8
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#H bond donors: |
0
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#Freely Rotating Bonds: |
15
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Polar Surface Area: |
149.26
Å2
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Index of Refraction: |
1.609
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Molar Refractivity: |
151.61
cm3
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Molar Volume: |
437.3
cm3
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Polarizability: |
60.1
10-24cm3
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Surface Tension: |
61.7
dyne/cm
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Density: |
1.3
g/cm3
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Flash Point: |
423
°C
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Enthalpy of Vaporization: |
112.9
kJ/mol
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Boiling Point: |
775.8
°C at 760 mmHg
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Vapour Pressure: |
5.33E-24
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 8, 1, 0, 0, 6, 13, 10, 9, 3, 18, 2, 1, 0, 0, 0, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 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 |
| 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 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 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Serine Proteases | Trypsin | 1bju | 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 | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
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