| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4467401
Max Phase: Preclinical
Molecular Formula: C22H17FO5
Molecular Weight: 380.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c(OC)cc3c(=O)cc(-c4ccc(F)cc4)oc32)c1OC
Standard InChI: InChI=1S/C22H17FO5/c1-25-17-9-8-14-20(22(17)27-3)19(26-2)10-15-16(24)11-18(28-21(14)15)12-4-6-13(23)7-5-12/h4-11H,1-3H3
Standard InChI Key: UELQOSZTECYCPD-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 1A1 1169 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 380.37 | Molecular Weight (Monoisotopic): 380.1060 | AlogP: 4.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: 0.46 |
References
| 1. Mohd Siddique MU, Barbhuiya TK, Sinha BN, Jayaprakash V.. (2019) Phytoestrogens and their synthetic analogues as substrate mimic inhibitors of CYP1B1., 163 [PMID:30503941] [10.1016/j.ejmech.2018.11.039] |
Source
Source(1):