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SID49674172 ID: ALA3196318
Chembl Id: CHEMBL3196318
PubChem CID: 6903089
Max Phase: Preclinical
Molecular Formula: C24H18N4O
Molecular Weight: 378.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#CCC(=O)N/N=C/c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12
Standard InChI: InChI=1S/C24H18N4O/c25-16-15-23(29)27-26-17-21-20-13-7-8-14-22(20)28(19-11-5-2-6-12-19)24(21)18-9-3-1-4-10-18/h1-14,17H,15H2,(H,27,29)/b26-17+
Standard InChI Key: JLXVUTBNPFOAPG-YZSQISJMSA-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: 378.44Molecular Weight (Monoisotopic): 378.1481AlogP: 4.66#Rotatable Bonds: 5Polar Surface Area: 70.18Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.84CX Basic pKa: 1.65CX LogP: 4.61CX LogD: 4.59Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.41Np Likeness Score: -1.37
References 1. PubChem BioAssay data set,
