| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269852
Max Phase: Preclinical
Molecular Formula: C14H13N3O2S2
Molecular Weight: 319.41
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(-c3nccs3)cs2)cc1OC
Standard InChI: InChI=1S/C14H13N3O2S2/c1-18-11-4-3-9(7-12(11)19-2)16-14-17-10(8-21-14)13-15-5-6-20-13/h3-8H,1-2H3,(H,16,17)
Standard InChI Key: RRUWAHTUNKYXHY-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 1B1 1148 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 319.41 | Molecular Weight (Monoisotopic): 319.0449 | AlogP: 4.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 1.82 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.86 |
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):