ID: ALA4088766
Chembl Id: CHEMBL4088766
PubChem CID: 137642529
Max Phase: Preclinical
Molecular Formula: C17H20FN3O3S2
Molecular Weight: 397.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCC(C(O)c2cncnc2Sc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C17H20FN3O3S2/c1-26(23,24)21-8-6-12(7-9-21)16(22)15-10-19-11-20-17(15)25-14-4-2-13(18)3-5-14/h2-5,10-12,16,22H,6-9H2,1H3
Standard InChI Key: VPHKETSVGHNSAC-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: 397.50 | Molecular Weight (Monoisotopic): 397.0930 | AlogP: 2.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.59 | CX Basic pKa: 1.38 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.64 |
| 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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