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ID: ALA5277521
Max Phase: Preclinical
Molecular Formula: C22H19FN4OS2
Molecular Weight: 438.55
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1
Standard InChI: InChI=1S/C22H19FN4OS2/c23-16-3-1-15(2-4-16)19-13-29-21(25-19)20-14-30-22(26-20)24-17-5-7-18(8-6-17)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,26)
Standard InChI Key: WQSJSSATIQYNDV-UHFFFAOYSA-N
Associated Targets(Human)
CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)
CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)
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CYP1A2 Tchem 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: 438.55 | Molecular Weight (Monoisotopic): 438.0984 | AlogP: 5.65 | #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: 5.89 | CX LogD: 5.89 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -2.17 |
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):