ID: ALA174909
Chembl Id: CHEMBL174909
PubChem CID: 14068937
Max Phase: Preclinical
Molecular Formula: C15H18N2O2
Molecular Weight: 258.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
Standard InChI: InChI=1S/C15H18N2O2/c1-2-3-8-17-13(18)12-9-15(12,14(17)19)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3
Standard InChI Key: FXKAFJRRPFOCON-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: 258.32 | Molecular Weight (Monoisotopic): 258.1368 | AlogP: 1.70 | #Rotatable Bonds: 4 |
| 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: 4.19 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: 0.01 |
| 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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