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SID24825373 ID: ALA1342675
Chembl Id: CHEMBL1342675
PubChem CID: 2540095
Max Phase: Preclinical
Molecular Formula: C19H19N3O3
Molecular Weight: 337.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)c1ccc3[nH]cnc3c1)CC2
Standard InChI: InChI=1S/C19H19N3O3/c1-24-17-8-12-5-6-22(10-14(12)9-18(17)25-2)19(23)13-3-4-15-16(7-13)21-11-20-15/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,20,21)
Standard InChI Key: PBKGWRKSOZPMTK-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 337.38Molecular Weight (Monoisotopic): 337.1426AlogP: 2.78#Rotatable Bonds: 3Polar Surface Area: 67.45Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.75CX Basic pKa: 4.95CX LogP: 2.01CX LogD: 2.01Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.80Np Likeness Score: -1.21
References 1. PubChem BioAssay data set,
