ID: ALA4077051
Chembl Id: CHEMBL4077051
PubChem CID: 137652329
Max Phase: Preclinical
Molecular Formula: C16H19FN4O
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC(c1cncnc1Nc1ccc(F)cc1)C1CCNCC1
Standard InChI: InChI=1S/C16H19FN4O/c17-12-1-3-13(4-2-12)21-16-14(9-19-10-20-16)15(22)11-5-7-18-8-6-11/h1-4,9-11,15,18,22H,5-8H2,(H,19,20,21)
Standard InChI Key: MFOPOLKVPVWJLF-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: 302.35 | Molecular Weight (Monoisotopic): 302.1543 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.07 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.66 | CX Basic pKa: 10.05 | CX LogP: 1.62 | CX LogD: -0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.89 |
| 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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