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SID24392241 ID: ALA1434157
Chembl Id: CHEMBL1434157
PubChem CID: 16014636
Max Phase: Preclinical
Molecular Formula: C21H20N6O3
Molecular Weight: 404.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1ccc(Nc2nc3nonc3nc2Nc2cccc(C)c2C)cc1
Standard InChI: InChI=1S/C21H20N6O3/c1-4-29-21(28)14-8-10-15(11-9-14)22-17-18(25-20-19(24-17)26-30-27-20)23-16-7-5-6-12(2)13(16)3/h5-11H,4H2,1-3H3,(H,22,24,26)(H,23,25,27)
Standard InChI Key: UQDVLBYTPSVSQY-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: 404.43Molecular Weight (Monoisotopic): 404.1597AlogP: 4.29#Rotatable Bonds: 6Polar Surface Area: 115.06Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.17CX Basic pKa: ┄CX LogP: 4.99CX LogD: 4.99Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.45Np Likeness Score: -1.34
