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1 hit(s) found in 0.08 seconds
Search term: UUFUEDBOMBUNEQ-UHFFFAOYAE
Found by InChIKey (full match)
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ChemSpider ID: |
3670328
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Empirical Formula: |
C33H31N3O5S2
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Molecular Weight: |
613.7463
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Nominal Mass: |
613
Da
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Average Mass: |
613.7463
Da
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Monoisotopic Mass: |
613.170511
Da
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Systematic Name: |
5-(3-allyloxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylene]-1-[5-(p-tolylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
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SMILES: |
O=C5C(=O)C(=C(O)c1ccc(OCCC)cc1)C(c2cccc(OC\C=C)c2)N5c4nnc(SCc3ccc(cc3)C)s4
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InChI: |
InChI=1/C33H31N3O5S2/c1-4-17-40-25-15-13-23(14-16-25)29(37)27-28(24-7-6-8-26(19-24)41-18-5-2)36(31(39)30(27)38)32-34-35-33(43-32)42-20-22-11-9-21(3)10-12-22/h5-16,19,28,37H,2,4,17-18,20H2,1,3H3
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InChIKey: |
UUFUEDBOMBUNEQ-UHFFFAOYAE
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Std. InChI: |
InChI=1S/C33H31N3O5S2/c1-4-17-40-25-15-13-23(14-16-25)29(37)27-28(24-7-6-8-26(19-24)41-18-5-2)36(31(39)30(27)38)32-34-35-33(43-32)42-20-22-11-9-21(3)10-12-22/h5-16,19,28,37H,2,4,17-18,20H2,1,3H3
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Std. InChIKey: |
UUFUEDBOMBUNEQ-UHFFFAOYSA-N
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ACD/LogP: |
8.57
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
8.55
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ACD/LogD (pH 7.4): |
7.79
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ACD/BCF (pH 5.5): |
1000000
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ACD/BCF (pH 7.4): |
317879.56
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ACD/KOC (pH 5.5): |
1033820.88
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ACD/KOC (pH 7.4): |
180804.13
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#H bond acceptors: |
8
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#H bond donors: |
1
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#Freely Rotating Bonds: |
13
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Polar Surface Area: |
144.39
Å2
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Index of Refraction: |
1.682
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Molar Refractivity: |
169.1
cm3
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Molar Volume: |
446.3
cm3
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Polarizability: |
67.03
10-24cm3
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Surface Tension: |
71.8
dyne/cm
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Density: |
1.37
g/cm3
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Flash Point: |
432.5
°C
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Enthalpy of Vaporization: |
120.73
kJ/mol
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Boiling Point: |
791.5
°C at 760 mmHg
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Vapour Pressure: |
2.09E-26
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 10, 0, 0, 1, 2, 11, 12, 4, 4, 23, 2, 2, 1, 4, 0, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.04 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| 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 | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 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 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 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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