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4-(4-butoxy-3-methylphenylsulfonamido)benzoic acid ID: ALA4557353
Chembl Id: CHEMBL4557353
Cas Number: 914620-07-8
PubChem CID: 16645216
Max Phase: Preclinical
Molecular Formula: C18H21NO5S
Molecular Weight: 363.44
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
Standard InChI: InChI=1S/C18H21NO5S/c1-3-4-11-24-17-10-9-16(12-13(17)2)25(22,23)19-15-7-5-14(6-8-15)18(20)21/h5-10,12,19H,3-4,11H2,1-2H3,(H,20,21)
Standard InChI Key: PYEVWZHTBYTQQI-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 363.44Molecular Weight (Monoisotopic): 363.1140AlogP: 3.67#Rotatable Bonds: 8Polar Surface Area: 92.70Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.49CX Basic pKa: ┄CX LogP: 3.80CX LogD: 0.94Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.70Np Likeness Score: -1.30
References 1. Ye X, Zhang R, Lian F, Zhang W, Lu W, Han J, Zhang N, Jin J, Luo C, Chen K, Ye F, Ding H.. (2019) The identification of novel small-molecule inhibitors targeting WDR5-MLL1 interaction through fluorescence polarization based high-throughput screening., 29 (4): [PMID:30626558 ] [10.1016/j.bmcl.2018.12.035 ]