ID: ALA4093575
Chembl Id: CHEMBL4093575
PubChem CID: 137653991
Max Phase: Preclinical
Molecular Formula: C20H27FN4O3S
Molecular Weight: 422.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(O)(c1cncnc1Nc1ccc(F)cc1)C1CCN(S(C)(=O)=O)CC1
Standard InChI: InChI=1S/C20H27FN4O3S/c1-14(2)20(26,15-8-10-25(11-9-15)29(3,27)28)18-12-22-13-23-19(18)24-17-6-4-16(21)5-7-17/h4-7,12-15,26H,8-11H2,1-3H3,(H,22,23,24)
Standard InChI Key: QACIMFFLJVLDSQ-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: 422.53 | Molecular Weight (Monoisotopic): 422.1788 | AlogP: 2.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.26 | CX Basic pKa: 4.16 | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.38 |
| 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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