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SID24835503 ID: ALA3189834
Chembl Id: CHEMBL3189834
PubChem CID: 6893292
Max Phase: Preclinical
Molecular Formula: C19H15ClN4O3S
Molecular Weight: 414.87
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(N/N=C/c1ccccn1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
Standard InChI: InChI=1S/C19H15ClN4O3S/c20-17-9-1-2-10-18(17)24-28(26,27)16-8-5-6-14(12-16)19(25)23-22-13-15-7-3-4-11-21-15/h1-13,24H,(H,23,25)/b22-13+
Standard InChI Key: YZFJDSWCMPWWSG-LPYMAVHISA-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: 414.87Molecular Weight (Monoisotopic): 414.0553AlogP: 3.30#Rotatable Bonds: 6Polar Surface Area: 100.52Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.73CX Basic pKa: 3.04CX LogP: 3.51CX LogD: 3.49Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.48Np Likeness Score: -2.46
References 1. PubChem BioAssay data set,
