ID: ALA354401
Chembl Id: CHEMBL354401
PubChem CID: 14068935
Max Phase: Preclinical
Molecular Formula: C13H14N2O2
Molecular Weight: 230.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
Standard InChI: InChI=1S/C13H14N2O2/c1-2-15-11(16)10-7-13(10,12(15)17)8-3-5-9(14)6-4-8/h3-6,10H,2,7,14H2,1H3
Standard InChI Key: BRNHZIHRHWDZMX-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 230.27 | Molecular Weight (Monoisotopic): 230.1055 | AlogP: 0.92 | #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: 4.23 | CX LogP: 0.63 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: 0.00 |
| 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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