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ID: ALA254849
Max Phase: Preclinical
Molecular Formula: C19H22O6S
Molecular Weight: 378.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1
Standard InChI: InChI=1S/C19H22O6S/c1-22-15-7-5-14(6-8-15)13-26(20,21)10-9-17-18(24-3)11-16(23-2)12-19(17)25-4/h5-12H,13H2,1-4H3/b10-9+
Standard InChI Key: PKJIMDZRAFWKBI-MDZDMXLPSA-N
Associated Targets(Human)
BT-20 503 Activities
DU-145 51482 Activities
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DLD-1 17511 Activities
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T47D 39041 Activities
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MCF7 126967 Activities
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OVCAR-3 48710 Activities
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PC-3 62116 Activities
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SK-OV-3 52876 Activities
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MIA PaCa-2 5949 Activities
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A549 127892 Activities
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AGS 1999 Activities
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COLO 205 50209 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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SW480 6023 Activities
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SK-MEL-28 48833 Activities
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CCRF-CEM 65223 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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Daudi 625 Activities
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Raji 5516 Activities
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CEM/C2 38 Activities
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2008 263 Activities
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HUVEC 11049 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: 378.45 | Molecular Weight (Monoisotopic): 378.1137 | AlogP: 3.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.09 |
References
| 1. Reddy MV, Mallireddigari MR, Cosenza SC, Pallela VR, Iqbal NM, Robell KA, Kang AD, Reddy EP.. (2008) Design, synthesis, and biological evaluation of (E)-styrylbenzylsulfones as novel anticancer agents., 51 (1): [PMID:18088089] [10.1021/jm701077b] |
Source
Source(1):