ID: ALA286039
Chembl Id: CHEMBL286039
Cas Number: 104431-74-5
PubChem CID: 128574
Max Phase: Preclinical
Molecular Formula: C21H23FN2O4
Molecular Weight: 386.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C(/C=N/c1ccc(F)c(-c2cc(C)nc(C)c2)c1)=C(/O)OCC
Standard InChI: InChI=1S/C21H23FN2O4/c1-5-27-20(25)18(21(26)28-6-2)12-23-16-7-8-19(22)17(11-16)15-9-13(3)24-14(4)10-15/h7-12,25H,5-6H2,1-4H3/b20-18-,23-12+
Standard InChI Key: XGYXNVGTNVCLIX-VQIRKBLMSA-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: 386.42 | Molecular Weight (Monoisotopic): 386.1642 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.58 | CX Basic pKa: 5.80 | CX LogP: 3.71 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -0.83 |
| 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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