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SID26671090 ID: ALA3213007
Chembl Id: CHEMBL3213007
PubChem CID: 6883517
Max Phase: Preclinical
Molecular Formula: C19H14Cl2N4O
Molecular Weight: 385.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#CCC(=O)N/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
Standard InChI: InChI=1S/C19H14Cl2N4O/c20-16-6-5-13(9-17(16)21)11-25-12-14(10-23-24-19(26)7-8-22)15-3-1-2-4-18(15)25/h1-6,9-10,12H,7,11H2,(H,24,26)/b23-10+
Standard InChI Key: AHVFEHJDCPIOGU-AUEPDCJTSA-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: 385.25Molecular Weight (Monoisotopic): 384.0545AlogP: 4.36#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: 0.68CX LogP: 4.31CX LogD: 4.30Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.52Np Likeness Score: -2.20
References 1. PubChem BioAssay data set,
