ID: ALA29864
Chembl Id: CHEMBL29864
PubChem CID: 13660216
Max Phase: Preclinical
Molecular Formula: C14H18N2O2
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC1(c2ccc(N)cc2)CCC(=O)NC1=O
Standard InChI: InChI=1S/C14H18N2O2/c1-2-8-14(9-7-12(17)16-13(14)18)10-3-5-11(15)6-4-10/h3-6H,2,7-9,15H2,1H3,(H,16,17,18)
Standard InChI Key: CKRTXCPPNWSZFC-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 246.31 | Molecular Weight (Monoisotopic): 246.1368 | AlogP: 1.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.69 | CX Basic pKa: 4.29 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: 0.31 |
| 1. Hartmann RW, Batzl C.. (1986) Aromatase inhibitors. Synthesis and evaluation of mammary tumor inhibiting activity of 3-alkylated 3-(4-aminophenyl)piperidine-2,6-diones., 29 (8): [PMID:3735304] [10.1021/jm00158a007] |
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