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1 hit(s) found in 0.07 seconds
Search term: IOMAJOLHFNNNII-FCDQGJHFBU
Found by InChIKey (full match)
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ChemSpider ID: |
1628090
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Empirical Formula: |
C29H30N2O4S
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Molecular Weight: |
502.6245
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Nominal Mass: |
502
Da
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Average Mass: |
502.6245
Da
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Monoisotopic Mass: |
502.192627
Da
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Systematic Name: |
N-[3-[(3E)-3-benzylidene-2-morpholino-1-cyclopentenyl]-4-hydroxy-phenyl]-4-methyl-benzenesulfonamide
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SMILES: |
O=S(=O)(c1ccc(cc1)C)Nc5cc(/C4=C(\N2CCOCC2)/C(=C/c3ccccc3)CC4)c(O)cc5
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InChI: |
InChI=1/C29H30N2O4S/c1-21-7-11-25(12-8-21)36(33,34)30-24-10-14-28(32)27(20-24)26-13-9-23(19-22-5-3-2-4-6-22)29(26)31-15-17-35-18-16-31/h2-8,10-12,14,19-20,30,32H,9,13,15-18H2,1H3/b23-19+
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InChIKey: |
IOMAJOLHFNNNII-FCDQGJHFBU
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Std. InChI: |
InChI=1S/C29H30N2O4S/c1-21-7-11-25(12-8-21)36(33,34)30-24-10-14-28(32)27(20-24)26-13-9-23(19-22-5-3-2-4-6-22)29(26)31-15-17-35-18-16-31/h2-8,10-12,14,19-20,30,32H,9,13,15-18H2,1H3/b23-19+
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Std. InChIKey: |
IOMAJOLHFNNNII-FCDQGJHFSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
N-{3-[3-benzylidene-2-(4-morpholinyl)-1-cyclopenten-1-yl]-4-hydroxyphenyl}-4-methylbenzenesulfonamide
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ACD/LogP: |
6.50
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
6.45
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ACD/LogD (pH 7.4): |
6.49
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ACD/BCF (pH 5.5): |
45915.69
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ACD/BCF (pH 7.4): |
49768.3
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ACD/KOC (pH 5.5): |
73383.3
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ACD/KOC (pH 7.4): |
79540.63
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#H bond acceptors: |
6
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#H bond donors: |
2
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#Freely Rotating Bonds: |
6
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Polar Surface Area: |
67.46
Å2
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Index of Refraction: |
1.678
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Molar Refractivity: |
141.77
cm3
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Molar Volume: |
375.9
cm3
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Polarizability: |
56.2
10-24cm3
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Surface Tension: |
63.9
dyne/cm
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Density: |
1.336
g/cm3
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Flash Point: |
387.4
°C
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Enthalpy of Vaporization: |
108.5
kJ/mol
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Boiling Point: |
716.9
°C at 760 mmHg
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Vapour Pressure: |
3.08E-21
mmHg at 25°C
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Descriptors:
0, 0, 0, 1, 0, 0, 0, 2, 6, 0, 1, 2, 7, 16, 4, 2, 23, 0, 0, 2, 1, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.83 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.72 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.04 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 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 |
| 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 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 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 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
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