ID: ALA4101118
Chembl Id: CHEMBL4101118
PubChem CID: 137659369
Max Phase: Preclinical
Molecular Formula: C18H23FN4O3S
Molecular Weight: 394.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCC(CC(O)c2cncnc2Nc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C18H23FN4O3S/c1-27(25,26)23-8-6-13(7-9-23)10-17(24)16-11-20-12-21-18(16)22-15-4-2-14(19)3-5-15/h2-5,11-13,17,24H,6-10H2,1H3,(H,20,21,22)
Standard InChI Key: NEGPECKYOMCCBM-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: 394.47 | Molecular Weight (Monoisotopic): 394.1475 | AlogP: 2.45 | #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: 13.87 | CX Basic pKa: 4.18 | CX LogP: 1.10 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | 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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