ID: ALA28165
Chembl Id: CHEMBL28165
Cas Number: 104431-78-9
PubChem CID: 4581186
Max Phase: Preclinical
Molecular Formula: C14H11NO2
Molecular Weight: 225.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2c(c(C)n1)c(=O)oc1ccccc12
Standard InChI: InChI=1S/C14H11NO2/c1-8-7-11-10-5-3-4-6-12(10)17-14(16)13(11)9(2)15-8/h3-7H,1-2H3
Standard InChI Key: MLWSBGKBZWKDEM-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: 225.25 | Molecular Weight (Monoisotopic): 225.0790 | AlogP: 2.96 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 43.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.00 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: -0.18 |
| 1. Winneker RC, Wagner MM, Singh B.. (1990) A novel, nonsteroidal inhibitor of androgen binding to the rat androgen binding protein: diethyl [[[3-(2,6-dimethyl-4-pyridinyl)-4-fluorophenyl]amino]methylene] propanedioate., 33 (1): [PMID:2296011] [10.1021/jm00163a021] |
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