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1 hit(s) found in 0.06 seconds
Search term: MMRBYSGSVADRMP-UHFFFAOYAR
Found by InChIKey (full match)
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ChemSpider ID: |
3353185
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Empirical Formula: |
C31H28ClN3O5S2
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Molecular Weight: |
622.1541
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Nominal Mass: |
621
Da
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Average Mass: |
622.1541
Da
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Monoisotopic Mass: |
621.115889
Da
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Systematic Name: |
4-[(4-butoxyphenyl)-hydroxy-methylene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
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SMILES: |
O=C5C(=O)C(=C(O)c1ccc(OCCCC)cc1)C(c2cccc(OC)c2)N5c4nnc(SCc3c(Cl)cccc3)s4
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InChI: |
InChI=1/C31H28ClN3O5S2/c1-3-4-16-40-22-14-12-19(13-15-22)27(36)25-26(20-9-7-10-23(17-20)39-2)35(29(38)28(25)37)30-33-34-31(42-30)41-18-21-8-5-6-11-24(21)32/h5-15,17,26,36H,3-4,16,18H2,1-2H3
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InChIKey: |
MMRBYSGSVADRMP-UHFFFAOYAR
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Std. InChI: |
InChI=1S/C31H28ClN3O5S2/c1-3-4-16-40-22-14-12-19(13-15-22)27(36)25-26(20-9-7-10-23(17-20)39-2)35(29(38)28(25)37)30-33-34-31(42-30)41-18-21-8-5-6-11-24(21)32/h5-15,17,26,36H,3-4,16,18H2,1-2H3
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Std. InChIKey: |
MMRBYSGSVADRMP-UHFFFAOYSA-N
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ACD/LogP: |
8.44
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
8.41
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ACD/LogD (pH 7.4): |
7.66
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ACD/BCF (pH 5.5): |
1000000
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ACD/BCF (pH 7.4): |
253586.25
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ACD/KOC (pH 5.5): |
869666.06
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ACD/KOC (pH 7.4): |
154561.8
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#H bond acceptors: |
8
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#H bond donors: |
1
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#Freely Rotating Bonds: |
12
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Polar Surface Area: |
144.39
Å2
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Index of Refraction: |
1.692
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Molar Refractivity: |
164.9
cm3
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Molar Volume: |
430.1
cm3
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Polarizability: |
65.37
10-24cm3
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Surface Tension: |
75.7
dyne/cm
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Density: |
1.44
g/cm3
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Flash Point: |
430.6
°C
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Enthalpy of Vaporization: |
120.28
kJ/mol
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Boiling Point: |
788.4
°C at 760 mmHg
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Vapour Pressure: |
3.44E-26
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 10, 0, 0, 1, 2, 10, 12, 5, 1, 23, 2, 2, 1, 2, 3, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.25 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.06 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 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 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 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 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
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