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ID: ALA1830230
Max Phase: Preclinical
Molecular Formula: C21H18N2O4S
Molecular Weight: 394.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2csc(-c3cc4ccccc4[nH]3)n2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H18N2O4S/c1-25-17-9-13(10-18(26-2)20(17)27-3)19(24)16-11-28-21(23-16)15-8-12-6-4-5-7-14(12)22-15/h4-11,22H,1-3H3
Standard InChI Key: RDTQGLKPLPILTN-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
| 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): 394.0987 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: 0.17 | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.67 |
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):