ID: ALA176539
Chembl Id: CHEMBL176539
PubChem CID: 14068942
Max Phase: Preclinical
Molecular Formula: C14H12N2O2
Molecular Weight: 240.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
Standard InChI: InChI=1S/C14H12N2O2/c1-2-7-16-12(17)11-8-14(11,13(16)18)9-3-5-10(15)6-4-9/h1,3-6,11H,7-8,15H2
Standard InChI Key: BJMGMPTWKFSUES-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: 240.26 | Molecular Weight (Monoisotopic): 240.0899 | AlogP: 0.53 | #Rotatable Bonds: 2 |
| 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: 4.16 | CX LogP: 0.50 | CX LogD: 0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: -0.23 |
| 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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