| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278641
Max Phase: Preclinical
Molecular Formula: C22H21N3O4S2
Molecular Weight: 455.56
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2nc(-c3nc(-c4ccc(OC)c(OC)c4)cs3)cs2)cc(OC)c1
Standard InChI: InChI=1S/C22H21N3O4S2/c1-26-15-8-14(9-16(10-15)27-2)23-22-25-18(12-31-22)21-24-17(11-30-21)13-5-6-19(28-3)20(7-13)29-4/h5-12H,1-4H3,(H,23,25)
Standard InChI Key: UUPDTTCIJXOSCQ-UHFFFAOYSA-N
Associated Targets(Human)
CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)
CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 455.56 | Molecular Weight (Monoisotopic): 455.0973 | AlogP: 5.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.73 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 1.25 | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.25 |
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):