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3-(furan-2-sulfonamido)-N-(3-(2-oxopyrrolidin-1-yl)propyl)-4-(4-o-tolylpiperazin-1-yl)benzamide ID: ALA3263662
Chembl Id: CHEMBL3263662
PubChem CID: 71233935
Max Phase: Preclinical
Molecular Formula: C29H35N5O5S
Molecular Weight: 565.70
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NS(=O)(=O)c2ccco2)CC1
Standard InChI: InChI=1S/C29H35N5O5S/c1-22-7-2-3-8-25(22)32-16-18-33(19-17-32)26-12-11-23(21-24(26)31-40(37,38)28-10-5-20-39-28)29(36)30-13-6-15-34-14-4-9-27(34)35/h2-3,5,7-8,10-12,20-21,31H,4,6,9,13-19H2,1H3,(H,30,36)
Standard InChI Key: DVBQUBKNTFHPNJ-UHFFFAOYSA-N
Associated Targets(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: 565.70Molecular Weight (Monoisotopic): 565.2359AlogP: 3.46#Rotatable Bonds: 10Polar Surface Area: 115.20Molecular Species: ACIDHBA: 7HBD: 2#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 5.49CX Basic pKa: 3.50CX LogP: 2.52CX LogD: 1.75Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.36Np Likeness Score: -1.55
References 1. Yu HN, Richardson TE, Nataraja S, Fischer DJ, Sriraman V, Jiang X, Bharathi P, Foglesong RJ, Haxell TF, Heasley BH, Jenks M, Li J, Dugas MS, Collis R, Tian H, Palmer S, Goutopoulos A.. (2014) Discovery of substituted benzamides as follicle stimulating hormone receptor allosteric modulators., 24 (9): [PMID:24685543 ] [10.1016/j.bmcl.2014.03.018 ]