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ID: ALA2397992
Max Phase: Preclinical
Molecular Formula: C18H22N2O6S
Molecular Weight: 394.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(N)c2)c(OC)c1
Standard InChI: InChI=1S/C18H22N2O6S/c1-23-13-10-17(25-3)14(18(11-13)26-4)7-8-27(21,22)20-12-5-6-16(24-2)15(19)9-12/h5-11,20H,19H2,1-4H3/b8-7+
Standard InChI Key: OLRRWEXEHIWZJV-BQYQJAHWSA-N
Associated Targets(Human)
K562 73714 Activities
DU-145 51482 Activities
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BT-20 503 Activities
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MIA PaCa-2 5949 Activities
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Tubulin 5180 Activities
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HepG2 196354 Activities
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Caco-2 12174 Activities
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Plasma 7708 Activities
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Liver 3974 Activities
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CEM/C2 38 Activities
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CCRF-CEM 65223 Activities
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2008 263 Activities
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MES-SA 905 Activities
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BT-474 2113 Activities
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MOLT-4 49676 Activities
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Daudi 625 Activities
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SK-OV-3 52876 Activities
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HCT-15 51914 Activities
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T47D 39041 Activities
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SK-MEL-28 48833 Activities
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PC-3 62116 Activities
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LNCaP 8286 Activities
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A-431 6446 Activities
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NCI-H417 34 Activities
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NCI-H187 598 Activities
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OVCAR-3 48710 Activities
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HCT-116 91556 Activities
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SK-BR-3 5175 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Tubulin 1327 Activities
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Plasma 10718 Activities
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Plasma 810 Activities
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MDCK 10148 Activities
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Liver 618 Activities
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Liver 4264 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 394.45 | Molecular Weight (Monoisotopic): 394.1199 | AlogP: 2.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.81 | CX Basic pKa: 4.01 | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.57 |
References
| 1. Reddy MV, Mallireddigari MR, Pallela VR, Cosenza SC, Billa VK, Akula B, Subbaiah DR, Bharathi EV, Padgaonkar A, Lv H, Gallo JM, Reddy EP.. (2013) Design, synthesis, and biological evaluation of (E)-N-aryl-2-arylethenesulfonamide analogues as potent and orally bioavailable microtubule-targeted anticancer agents., 56 (13): [PMID:23750455] [10.1021/jm400575x] |
Source
Source(1):