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SID103074501 ID: ALA1896928
Chembl Id: CHEMBL1896928
PubChem CID: 49789865
Max Phase: Preclinical
Molecular Formula: C23H26F3N5OS
Molecular Weight: 477.56
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCN(C)C(=O)c1ccc(Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)nc1
Standard InChI: InChI=1S/C23H26F3N5OS/c1-3-4-11-31(2)21(32)16-7-10-20(28-13-16)30-22-29-19(14-33-22)18(27)12-15-5-8-17(9-6-15)23(24,25)26/h5-10,13-14,18H,3-4,11-12,27H2,1-2H3,(H,28,29,30)
Standard InChI Key: QCYKWMDBJTXBTH-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: 477.56Molecular Weight (Monoisotopic): 477.1810AlogP: 5.42#Rotatable Bonds: 9Polar Surface Area: 84.14Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.30CX Basic pKa: 8.25CX LogP: 4.80CX LogD: 4.11Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.43Np Likeness Score: -1.73
References 1. PubChem BioAssay data set,
