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ID: ALA1830227
Max Phase: Preclinical
Molecular Formula: C21H20O4S
Molecular Weight: 368.45
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-(3,4,5-Trimethoxyphenylsulfinyl)Biphenyl
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc([S+]([O-])c2ccc(-c3ccccc3)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H20O4S/c1-23-19-13-18(14-20(24-2)21(19)25-3)26(22)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14H,1-3H3
Standard InChI Key: WLSKTBMUOXUVRL-UHFFFAOYSA-N
Associated Targets(Human)
PPC-1 301 Activities
LNCaP 8286 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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A-375 9258 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
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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: 368.45 | Molecular Weight (Monoisotopic): 368.1082 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.02 |
References
| 1. Lu Y, Li CM, Wang Z, Chen J, Mohler ML, Li W, Dalton JT, Miller DD.. (2011) Design, synthesis, and SAR studies of 4-substituted methoxylbenzoyl-aryl-thiazoles analogues as potent and orally bioavailable anticancer agents., 54 (13): [PMID:21557538] [10.1021/jm2003427] |
Source
Source(1):