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SID849407 ID: ALA1601197
Chembl Id: CHEMBL1601197
PubChem CID: 651894
Max Phase: Preclinical
Molecular Formula: C18H17ClN4O4S2
Molecular Weight: 452.95
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1nnc(-c2ccco2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C18H17ClN4O4S2/c19-13-3-5-14(6-4-13)29(25,26)23-9-7-12(8-10-23)16(24)20-18-22-21-17(28-18)15-2-1-11-27-15/h1-6,11-12H,7-10H2,(H,20,22,24)
Standard InChI Key: UWADGNMQMAAGHY-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: 452.95Molecular Weight (Monoisotopic): 452.0380AlogP: 3.49#Rotatable Bonds: 5Polar Surface Area: 105.40Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.87CX Basic pKa: ┄CX LogP: 2.68CX LogD: 2.11Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.63Np Likeness Score: -2.72
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
