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US9067888, 34 ID: ALA3673435
Chembl Id: CHEMBL3673435
PubChem CID: 76029028
Max Phase: Preclinical
Molecular Formula: C20H22FN3O3
Molecular Weight: 371.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(F)ccc1-c1ccnc(NC(=O)C2CCC(NC(C)=O)C2)c1
Standard InChI: InChI=1S/C20H22FN3O3/c1-12(25)23-16-5-3-14(9-16)20(26)24-19-10-13(7-8-22-19)17-6-4-15(21)11-18(17)27-2/h4,6-8,10-11,14,16H,3,5,9H2,1-2H3,(H,23,25)(H,22,24,26)
Standard InChI Key: FUMJKSZLZJFCAQ-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 371.41Molecular Weight (Monoisotopic): 371.1645AlogP: 3.14#Rotatable Bonds: 5Polar Surface Area: 80.32Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.00CX Basic pKa: 3.71CX LogP: 2.21CX LogD: 2.21Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.85Np Likeness Score: -1.09
References 1. (2015) Inhibitors of protein kinases,
