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SID51085890 ID: ALA1511843
Chembl Id: CHEMBL1511843
Cas Number: 896022-88-1
PubChem CID: 18561114
Max Phase: Preclinical
Molecular Formula: C18H14F2N4O2S2
Molecular Weight: 420.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C18H14F2N4O2S2/c19-12-7-5-11(6-8-12)9-21-15(25)10-27-18-24-23-17(28-18)22-16(26)13-3-1-2-4-14(13)20/h1-8H,9-10H2,(H,21,25)(H,22,23,26)
Standard InChI Key: QVKDGVISWYGGHR-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: 420.47Molecular Weight (Monoisotopic): 420.0526AlogP: 3.48#Rotatable Bonds: 7Polar Surface Area: 83.98Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.80CX Basic pKa: ┄CX LogP: 3.43CX LogD: 3.29Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.45Np Likeness Score: -2.84
References 1. PubChem BioAssay data set,
