ID: ALA4083387
Chembl Id: CHEMBL4083387
PubChem CID: 137645356
Max Phase: Preclinical
Molecular Formula: C18H23N3O3S
Molecular Weight: 361.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCC(C(O)c2cncnc2Cc2ccccc2)CC1
Standard InChI: InChI=1S/C18H23N3O3S/c1-25(23,24)21-9-7-15(8-10-21)18(22)16-12-19-13-20-17(16)11-14-5-3-2-4-6-14/h2-6,12-13,15,18,22H,7-11H2,1H3
Standard InChI Key: JKXBYIGLIGCLOH-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: 361.47 | Molecular Weight (Monoisotopic): 361.1460 | AlogP: 1.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.74 | CX Basic pKa: 1.55 | CX LogP: 0.52 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -0.98 |
| 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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