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SID24416779 ID: ALA1314574
Chembl Id: CHEMBL1314574
PubChem CID: 16034516
Max Phase: Preclinical
Molecular Formula: C22H19ClFN5OS
Molecular Weight: 455.95
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nnc(SCC(=O)NCc2ccccc2F)c2nn(-c3ccc(Cl)cc3)c(C)c12
Standard InChI: InChI=1S/C22H19ClFN5OS/c1-13-20-14(2)29(17-9-7-16(23)8-10-17)28-21(20)22(27-26-13)31-12-19(30)25-11-15-5-3-4-6-18(15)24/h3-10H,11-12H2,1-2H3,(H,25,30)
Standard InChI Key: RJXUDQPAZVAYBV-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: 455.95Molecular Weight (Monoisotopic): 455.0983AlogP: 4.63#Rotatable Bonds: 6Polar Surface Area: 72.70Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.30CX LogP: 3.85CX LogD: 3.85Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.43Np Likeness Score: -2.44
References 1. PubChem BioAssay data set,
