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ID: ALA5266418
Max Phase: Preclinical
Molecular Formula: C22H18ClFN4OS2
Molecular Weight: 473.00
Associated Items:
Representations
Canonical SMILES: Fc1cc(Cl)ccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
Standard InChI: InChI=1S/C22H18ClFN4OS2/c23-14-1-6-17(18(24)11-14)19-12-30-21(26-19)20-13-31-22(27-20)25-15-2-4-16(5-3-15)28-7-9-29-10-8-28/h1-6,11-13H,7-10H2,(H,25,27)
Standard InChI Key: CSPUPGNBRAIDFV-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 1B1 1148 Activities
Cytochrome P450 1A1 1169 Activities
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Cytochrome P450 1A2 26471 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 473.00 | Molecular Weight (Monoisotopic): 472.0595 | AlogP: 6.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.44 | CX LogP: 6.49 | CX LogD: 6.49 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -2.24 |
References
| 1. Mao J, Wang D, Xu P, Wang Y, Zhang H, Wang S, Xu F, Wang J, Zhang F.. (2022) Structure-Based Drug Design and Synthesis of Novel N-Aryl-2,4-bithiazole-2-amine CYP1B1-Selective Inhibitors in Overcoming Taxol Resistance in A549 Cells., 65 (24.0): [PMID:36512763] [10.1021/acs.jmedchem.2c01306] |
Source
Source(1):