ID: ALA28212
Chembl Id: CHEMBL28212
PubChem CID: 13958724
Max Phase: Preclinical
Molecular Formula: C13H11FN2O2
Molecular Weight: 246.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2cc([N+](=O)[O-])ccc2F)cc(C)n1
Standard InChI: InChI=1S/C13H11FN2O2/c1-8-5-10(6-9(2)15-8)12-7-11(16(17)18)3-4-13(12)14/h3-7H,1-2H3
Standard InChI Key: FQVZBJHQWSJCQM-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: 246.24 | Molecular Weight (Monoisotopic): 246.0805 | AlogP: 3.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.69 | CX LogP: 2.75 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: -1.52 |
| 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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