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N-{7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl}-2-(2-methyl-2H-1,2,3-triazol-4-yl)cyclopropane-1-carboxamide ID: ALA5283143
Chembl Id: CHEMBL5283143
Max Phase: Preclinical
Molecular Formula: C26H31ClN6O3
Molecular Weight: 511.03
Associated Items:
Names and Identifiers Canonical SMILES: Cn1ncc(C2CC2C(=O)Nc2cc3cc(C4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)n1
Standard InChI: InChI=1S/C26H31ClN6O3/c1-26(14-36-13-23(26)34)33-5-3-15(4-6-33)18-7-16-9-24(28-11-17(16)8-21(18)27)30-25(35)20-10-19(20)22-12-29-32(2)31-22/h7-9,11-12,15,19-20,23,34H,3-6,10,13-14H2,1-2H3,(H,28,30,35)
Standard InChI Key: XYPFFOWTHJJFHP-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 511.03Molecular Weight (Monoisotopic): 510.2146AlogP: 3.09#Rotatable Bonds: 5Polar Surface Area: 105.40Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.02CX Basic pKa: 7.80CX LogP: 2.24CX LogD: 1.70Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.54Np Likeness Score: -0.35