ID: ALA4777187
Chembl Id: CHEMBL4777187
Cas Number: 1256782-87-2
PubChem CID: 49821964
Max Phase: Preclinical
Molecular Formula: C21H27F3N4O
Molecular Weight: 408.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN1CCN(CCCNc2ccc(Cn3cc(C(F)(F)F)ccc3=O)cc2)CC1
Standard InChI: InChI=1S/C21H27F3N4O/c1-26-11-13-27(14-12-26)10-2-9-25-19-6-3-17(4-7-19)15-28-16-18(21(22,23)24)5-8-20(28)29/h3-8,16,25H,2,9-15H2,1H3
Standard InChI Key: QQIYZFHTOAXUGX-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 408.47 | Molecular Weight (Monoisotopic): 408.2137 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 40.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.26 | CX LogP: 1.97 | CX LogD: 1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -1.73 |
| 1. Chen J,Peng Z,Lu M,Xiong X,Chen Z,Li Q,Cheng Z,Jiang D,Tao L,Hu G. (2018) Discovery of 1-(4-((3-(4-methylpiperazin-1-yl)propyl)amino)benzyl)-5-(trifluoromethyl)pyridin-2(1H)-one, an orally active multi-target agent for the treatment of diabetic nephropathy., 28 (2): [PMID:29248299] [10.1016/j.bmcl.2017.07.001] |
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