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SID24787012 ID: ALA1322633
Chembl Id: CHEMBL1322633
PubChem CID: 135416156
Max Phase: Preclinical
Molecular Formula: C18H17N7OS2
Molecular Weight: 411.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc2nc(Nc3nc(O)cc(CSc4nnc(C)s4)n3)nc(C)c2c1
Standard InChI: InChI=1S/C18H17N7OS2/c1-9-4-5-14-13(6-9)10(2)19-16(21-14)23-17-20-12(7-15(26)22-17)8-27-18-25-24-11(3)28-18/h4-7H,8H2,1-3H3,(H2,19,20,21,22,23,26)
Standard InChI Key: YIJOQQHVEVIMNS-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: 411.52Molecular Weight (Monoisotopic): 411.0936AlogP: 3.94#Rotatable Bonds: 5Polar Surface Area: 109.60Molecular Species: NEUTRALHBA: 10HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.67CX Basic pKa: 0.52CX LogP: 3.94CX LogD: 3.19Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.47Np Likeness Score: -2.17
References 1. PubChem BioAssay data set, 2. Zheng S, Zhang K, Zhang X, Xiao Y, Wang T, Jiang S.. (2022) Development of Inhibitors Targeting the V-Domain Ig Suppressor of T Cell Activation Signal Pathway., 65 (18.0): [PMID:36083840 ] [10.1021/acs.jmedchem.2c00803 ]
