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SID24270636 ID: ALA1357636
Chembl Id: CHEMBL1357636
PubChem CID: 15990023
Max Phase: Preclinical
Molecular Formula: C23H19N7O2
Molecular Weight: 425.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccccc1CNC(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Standard InChI: InChI=1S/C23H19N7O2/c1-32-20-9-5-2-6-16(20)14-24-23(31)15-10-12-17(13-11-15)25-21-22-27-28-29-30(22)19-8-4-3-7-18(19)26-21/h2-13H,14H2,1H3,(H,24,31)(H,25,26)
Standard InChI Key: YAOMHVGVEBIRQD-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: 425.45Molecular Weight (Monoisotopic): 425.1600AlogP: 3.35#Rotatable Bonds: 6Polar Surface Area: 106.33Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.42CX Basic pKa: ┄CX LogP: 3.67CX LogD: 3.67Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.43Np Likeness Score: -1.85
References 1. PubChem BioAssay data set,
