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ID: ALA5288164
Max Phase: Preclinical
Molecular Formula: C20H16FN3O2S2
Molecular Weight: 413.50
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2nc(-c3nc(-c4cccc(F)c4)cs3)cs2)cc(OC)c1
Standard InChI: InChI=1S/C20H16FN3O2S2/c1-25-15-7-14(8-16(9-15)26-2)22-20-24-18(11-28-20)19-23-17(10-27-19)12-4-3-5-13(21)6-12/h3-11H,1-2H3,(H,22,24)
Standard InChI Key: ITMFWOLOINVRKE-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: 413.50 | Molecular Weight (Monoisotopic): 413.0668 | AlogP: 5.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 1.24 | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.79 |
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):