ID: ALA369603
Chembl Id: CHEMBL369603
PubChem CID: 14068943
Max Phase: Preclinical
Molecular Formula: C18H16N2O2
Molecular Weight: 292.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(C23CC2C(=O)N(Cc2ccccc2)C3=O)cc1
Standard InChI: InChI=1S/C18H16N2O2/c19-14-8-6-13(7-9-14)18-10-15(18)16(21)20(17(18)22)11-12-4-2-1-3-5-12/h1-9,15H,10-11,19H2
Standard InChI Key: PTQZOMXXMYPUIV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 292.34 | Molecular Weight (Monoisotopic): 292.1212 | AlogP: 2.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.17 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.19 |
| 1. Rowlands MG, Bunnett MA, Foster AB, Jarman M, Stanek J, Schweizer E.. (1988) Analogues of aminoglutethimide based on 1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione: selective inhibition of aromatase activity., 31 (5): [PMID:3361583] [10.1021/jm00400a014] |
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