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SID49724739 ID: ALA1523652
Chembl Id: CHEMBL1523652
PubChem CID: 135693218
Max Phase: Preclinical
Molecular Formula: C24H17ClFN3OS
Molecular Weight: 414.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Oc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1.[Cl-]
Standard InChI: InChI=1S/C24H16FN3OS.ClH/c25-17-11-13-19(14-12-17)28-23(30-24(27-28)26-18-7-2-1-3-8-18)22-20-9-5-4-6-16(20)10-15-21(22)29;/h1-15H,(H,26,27);1H
Standard InChI Key: QCABNNYIVHKUDV-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: 414.49Molecular Weight (Monoisotopic): 414.1071AlogP: 5.83#Rotatable Bonds: 4Polar Surface Area: 49.03Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 7.86CX Basic pKa: ┄CX LogP: 3.94CX LogD: 5.48Aromatic Rings: 5Heavy Atoms: 30QED Weighted: 0.36Np Likeness Score: -0.70
References 1. PubChem BioAssay data set,
