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N-(5-(3-(2-oxopyrrolidin-1-yl)propylcarbamoyl)-2-(4-o-tolylpiperazin-1-yl)phenyl)nicotinamide ID: ALA3263672
Chembl Id: CHEMBL3263672
PubChem CID: 71224417
Max Phase: Preclinical
Molecular Formula: C31H36N6O3
Molecular Weight: 540.67
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2cccnc2)CC1
Standard InChI: InChI=1S/C31H36N6O3/c1-23-7-2-3-9-27(23)35-17-19-36(20-18-35)28-12-11-24(21-26(28)34-31(40)25-8-4-13-32-22-25)30(39)33-14-6-16-37-15-5-10-29(37)38/h2-4,7-9,11-13,21-22H,5-6,10,14-20H2,1H3,(H,33,39)(H,34,40)
Standard InChI Key: XEGBPJCJHABWEY-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: 540.67Molecular Weight (Monoisotopic): 540.2849AlogP: 3.71#Rotatable Bonds: 9Polar Surface Area: 97.88Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 3.80CX LogP: 2.81CX LogD: 2.81Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.40Np 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 ]