ID: ALA27056
Chembl Id: CHEMBL27056
PubChem CID: 13958725
Max Phase: Preclinical
Molecular Formula: C13H13FN2
Molecular Weight: 216.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2cc(N)ccc2F)cc(C)n1
Standard InChI: InChI=1S/C13H13FN2/c1-8-5-10(6-9(2)16-8)12-7-11(15)3-4-13(12)14/h3-7H,15H2,1-2H3
Standard InChI Key: VYSKOXOMSHZQLE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 216.26 | Molecular Weight (Monoisotopic): 216.1063 | AlogP: 3.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.89 | CX LogP: 1.98 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: -0.97 |
| 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] |
Source(1):
