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SID24272836 ID: ALA1488419
Chembl Id: CHEMBL1488419
PubChem CID: 15991143
Max Phase: Preclinical
Molecular Formula: C23H30N2O4S
Molecular Weight: 430.57
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C)cc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C23H30N2O4S/c1-17-5-8-20(9-6-17)30(27,28)25(21-15-19(3)7-10-22(21)29-4)16-23(26)24-13-11-18(2)12-14-24/h5-10,15,18H,11-14,16H2,1-4H3
Standard InChI Key: KWDYVEJGXZTZRF-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: 430.57Molecular Weight (Monoisotopic): 430.1926AlogP: 3.77#Rotatable Bonds: 6Polar Surface Area: 66.92Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.87CX Basic pKa: ┄CX LogP: 3.81CX LogD: 3.81Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.70Np Likeness Score: -1.61
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 ]
