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ID: ALA1830235
Max Phase: Preclinical
Molecular Formula: C22H25ClN2O4S
Molecular Weight: 412.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2csc(-c3ccc(CN(C)C)cc3)n2)cc(OC)c1OC.Cl
Standard InChI: InChI=1S/C22H24N2O4S.ClH/c1-24(2)12-14-6-8-15(9-7-14)22-23-17(13-29-22)20(25)16-10-18(26-3)21(28-5)19(11-16)27-4;/h6-11,13H,12H2,1-5H3;1H
Standard InChI Key: KUVYZDVCYZOXCH-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: 412.51 | Molecular Weight (Monoisotopic): 412.1457 | AlogP: 4.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 60.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.88 | CX LogP: 3.97 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -0.92 |
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):