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ID: ALA4861947
Max Phase: Preclinical
Molecular Formula: C17H20F3N7O
Molecular Weight: 395.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
Standard InChI: InChI=1S/C17H20F3N7O/c1-28-8-7-22-5-2-6-23-15-14(17(18,19)20)11-25-16(27-15)26-13-4-3-12(9-21)24-10-13/h3-4,10-11,22H,2,5-8H2,1H3,(H2,23,25,26,27)
Standard InChI Key: PBPGYZNGDGRIDZ-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Chk1 6846 Activities
MV4-11 7307 Activities
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Z-138 387 Activities
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HERG 29587 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 395.39 | Molecular Weight (Monoisotopic): 395.1681 | AlogP: 2.54 | #Rotatable Bonds: 10 |
| Polar Surface Area: 107.78 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: 9.59 | CX LogP: 1.40 | CX LogD: -0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.50 |
References
| 1. Jin T, Xu L, Wang P, Hu X, Zhang R, Wu Z, Du W, Kan W, Li K, Wang C, Zhou Y, Li J, Liu T.. (2021) Discovery and Development of a Potent, Selective, and Orally Bioavailable CHK1 Inhibitor Candidate: 5-((4-((3-Amino-3-methylbutyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)picolinonitrile., 64 (20.0): [PMID:34665631] [10.1021/acs.jmedchem.1c00994] |
Source
Source(1):