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SID16952548 ID: ALA1439847
Chembl Id: CHEMBL1439847
PubChem CID: 5972079
Max Phase: Preclinical
Molecular Formula: C21H16ClN3O2S
Molecular Weight: 409.90
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1
Standard InChI: InChI=1S/C21H16ClN3O2S/c1-13-16(20(22)25(24-13)15-7-3-2-4-8-15)11-14(12-19(26)27)21-23-17-9-5-6-10-18(17)28-21/h2-11H,12H2,1H3,(H,26,27)/b14-11+
Standard InChI Key: ZVDIXTJKCNITLU-SDNWHVSQSA-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: 409.90Molecular Weight (Monoisotopic): 409.0652AlogP: 5.46#Rotatable Bonds: 5Polar Surface Area: 68.01Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.47CX Basic pKa: 2.19CX LogP: 4.79CX LogD: 1.96Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.47Np Likeness Score: -1.57
References 1. PubChem BioAssay data set,
