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ID: ALA5276233
Max Phase: Preclinical
Molecular Formula: C20H15ClFN3O2S2
Molecular Weight: 447.94
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2nc(-c3nc(-c4ccc(Cl)cc4F)cs3)cs2)cc(OC)c1
Standard InChI: InChI=1S/C20H15ClFN3O2S2/c1-26-13-6-12(7-14(8-13)27-2)23-20-25-18(10-29-20)19-24-17(9-28-19)15-4-3-11(21)5-16(15)22/h3-10H,1-2H3,(H,23,25)
Standard InChI Key: JCPATVZGAKZCRL-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: 447.94 | Molecular Weight (Monoisotopic): 447.0278 | AlogP: 6.49 | #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: 1.23 | CX LogP: 6.29 | CX LogD: 6.29 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -1.82 |
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):