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SID24793736 ID: ALA1538567
Chembl Id: CHEMBL1538567
Cas Number: 307553-89-5
PubChem CID: 702202
Max Phase: Preclinical
Molecular Formula: C15H17NO3S
Molecular Weight: 291.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C)cc1
Standard InChI: InChI=1S/C15H17NO3S/c1-10-4-6-13(7-5-10)20(18,19)16-14-8-12(3)15(17)9-11(14)2/h4-9,16-17H,1-3H3
Standard InChI Key: QNIIHIRGXOEHSK-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: 291.37Molecular Weight (Monoisotopic): 291.0929AlogP: 3.12#Rotatable Bonds: 3Polar Surface Area: 66.40Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.29CX Basic pKa: ┄CX LogP: 3.70CX LogD: 3.65Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.85Np Likeness Score: -1.21
References 1. PubChem BioAssay data set, 2. Rouhana J, Hoh F, Estaran S, Henriquet C, Boublik Y, Kerkour A, Trouillard R, Martinez J, Pugnière M, Padilla A, Chavanieu A.. (2013) Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors., 56 (21): [PMID:24112024 ] [10.1021/jm4009357 ]
