N-(5-(4-(2-oxopyrrolidin-1-yl)piperidine-1-carbonyl)-2-(4-o-tolylpiperazin-1-yl)phenyl)furan-2-carboxamide

ID: ALA3263682

Chembl Id: CHEMBL3263682

PubChem CID: 71234250

Max Phase: Preclinical

Molecular Formula: C32H37N5O4

Molecular Weight: 555.68

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1N1CCN(c2ccc(C(=O)N3CCC(N4CCCC4=O)CC3)cc2NC(=O)c2ccco2)CC1

Standard InChI:  InChI=1S/C32H37N5O4/c1-23-6-2-3-7-27(23)34-17-19-35(20-18-34)28-11-10-24(22-26(28)33-31(39)29-8-5-21-41-29)32(40)36-15-12-25(13-16-36)37-14-4-9-30(37)38/h2-3,5-8,10-11,21-22,25H,4,9,12-20H2,1H3,(H,33,39)

Standard InChI Key:  LFLZZQBWEOKBNS-UHFFFAOYSA-N

Associated Targets(Human)

FSHR Tclin Follicle stimulating hormone receptor (234 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 555.68Molecular Weight (Monoisotopic): 555.2846AlogP: 4.39#Rotatable Bonds: 6
Polar Surface Area: 89.34Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.52CX Basic pKa: 3.48CX LogP: 3.26CX LogD: 3.26
Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.49Np 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]

Source