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SID56423639 ID: ALA1530418
Chembl Id: CHEMBL1530418
PubChem CID: 8893729
Max Phase: Preclinical
Molecular Formula: C19H15F2N3O2S
Molecular Weight: 387.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1ccc(SC(F)F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3
Standard InChI: InChI=1S/C19H15F2N3O2S/c20-19(21)27-13-6-4-12(5-7-13)22-17(25)11-3-8-14-15(10-11)23-16-2-1-9-24(16)18(14)26/h3-8,10,19H,1-2,9H2,(H,22,25)
Standard InChI Key: ZVBWVJLHUWLTNP-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: 387.41Molecular Weight (Monoisotopic): 387.0853AlogP: 3.91#Rotatable Bonds: 4Polar Surface Area: 63.99Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.14CX LogP: 4.00CX LogD: 4.00Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.69Np Likeness Score: -2.00
References 1. PubChem BioAssay data set,
