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N-(5-(3-(2-oxopyrrolidin-1-yl)propylcarbamoyl)-2-(4-o-tolylpiperidin-1-yl)phenyl)furan-2-carboxamide ID: ALA3263680
Chembl Id: CHEMBL3263680
PubChem CID: 90676909
Max Phase: Preclinical
Molecular Formula: C31H36N4O4
Molecular Weight: 528.65
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccccc1C1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccco2)CC1
Standard InChI: InChI=1S/C31H36N4O4/c1-22-7-2-3-8-25(22)23-13-18-34(19-14-23)27-12-11-24(21-26(27)33-31(38)28-9-5-20-39-28)30(37)32-15-6-17-35-16-4-10-29(35)36/h2-3,5,7-9,11-12,20-21,23H,4,6,10,13-19H2,1H3,(H,32,37)(H,33,38)
Standard InChI Key: RTOHMZRZAFCVTC-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: 528.65Molecular Weight (Monoisotopic): 528.2737AlogP: 4.97#Rotatable Bonds: 9Polar Surface Area: 94.89Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.53CX Basic pKa: 2.81CX LogP: 3.62CX LogD: 3.62Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.38Np Likeness Score: -1.62
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 ]