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SID24275066 ID: ALA1599158
Chembl Id: CHEMBL1599158
PubChem CID: 993253
Max Phase: Preclinical
Molecular Formula: C19H17F3N4O2S
Molecular Weight: 422.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)c1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
Standard InChI: InChI=1S/C19H17F3N4O2S/c1-26(2)13-7-5-12(6-8-13)23-17(27)11-29-18-24-14(15-4-3-9-28-15)10-16(25-18)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,27)
Standard InChI Key: KCKJRQJJSBPZAL-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: 422.43Molecular Weight (Monoisotopic): 422.1024AlogP: 4.55#Rotatable Bonds: 6Polar Surface Area: 71.26Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.61CX LogP: 4.42CX LogD: 4.42Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.46Np Likeness Score: -2.34
References 1. PubChem BioAssay data set, 2. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP.. (2011) Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4., 54 (9): [PMID:21438571 ] [10.1021/jm101554k ]
