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ID: ALA5268442
Max Phase: Preclinical
Molecular Formula: C22H20N4OS2
Molecular Weight: 420.56
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1
Standard InChI: InChI=1S/C22H20N4OS2/c1-2-4-16(5-3-1)19-14-28-21(24-19)20-15-29-22(25-20)23-17-6-8-18(9-7-17)26-10-12-27-13-11-26/h1-9,14-15H,10-13H2,(H,23,25)
Standard InChI Key: GFHGWOSXNHSKCL-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: 420.56 | Molecular Weight (Monoisotopic): 420.1079 | AlogP: 5.51 | #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: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.99 |
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):