| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290552
Max Phase: Preclinical
Molecular Formula: C22H24O4
Molecular Weight: 352.43
Associated Items:
Representations
Canonical SMILES: CCC/C(C=C(C)C)=C\COc1c2occc2c(C)c2ccc(=O)oc12
Standard InChI: InChI=1S/C22H24O4/c1-5-6-16(13-14(2)3)9-11-25-22-20-18(10-12-24-20)15(4)17-7-8-19(23)26-21(17)22/h7-10,12-13H,5-6,11H2,1-4H3/b16-9+
Standard InChI Key: OLAUAIDGXDXOCA-CXUHLZMHSA-N
Associated Targets(Human)
Cytochrome P450 1A1 1169 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: 352.43 | Molecular Weight (Monoisotopic): 352.1675 | AlogP: 5.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: 1.09 |
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):