ID: ALA4065476
Chembl Id: CHEMBL4065476
PubChem CID: 137633343
Max Phase: Preclinical
Molecular Formula: C17H14FN3O
Molecular Weight: 295.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC(c1ccccc1)c1cncnc1Nc1ccc(F)cc1
Standard InChI: InChI=1S/C17H14FN3O/c18-13-6-8-14(9-7-13)21-17-15(10-19-11-20-17)16(22)12-4-2-1-3-5-12/h1-11,16,22H,(H,19,20,21)
Standard InChI Key: PFPJEJXRUPCTAD-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: 295.32 | Molecular Weight (Monoisotopic): 295.1121 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.19 | CX Basic pKa: 4.15 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.05 |
| 1. Meguro M, Miyauchi S, Kanao Y, Naito S, Suzuki K, Inoue S, Yamada K, Homma T, Chiba K, Nara F, Furuzono S.. (2017) 4-Anilino-pyrimidine, novel aldosterone synthase (CYP11B2) inhibitors bearing pyrimidine structures., 27 (9): [PMID:28359792] [10.1016/j.bmcl.2017.03.034] |
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