ID: ALA4072871
Chembl Id: CHEMBL4072871
PubChem CID: 137640302
Max Phase: Preclinical
Molecular Formula: C21H29FN4O3S
Molecular Weight: 436.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC(O)(c1cncnc1Nc1ccc(F)cc1)C1CCN(S(C)(=O)=O)CC1
Standard InChI: InChI=1S/C21H29FN4O3S/c1-3-4-11-21(27,16-9-12-26(13-10-16)30(2,28)29)19-14-23-15-24-20(19)25-18-7-5-17(22)6-8-18/h5-8,14-16,27H,3-4,9-13H2,1-2H3,(H,23,24,25)
Standard InChI Key: CFTMPALTDMJTEX-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: 436.55 | Molecular Weight (Monoisotopic): 436.1944 | AlogP: 3.41 | #Rotatable Bonds: 8 |
| 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: 13.40 | CX Basic pKa: 4.16 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.32 |
| 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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