N-(5-(3-carbamoylbenzylcarbamoyl)-2-(4-o-tolylpiperazin-1-yl)phenyl)furan-2-carboxamide

ID: ALA3263685

Chembl Id: CHEMBL3263685

PubChem CID: 71234065

Max Phase: Preclinical

Molecular Formula: C31H31N5O4

Molecular Weight: 537.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1N1CCN(c2ccc(C(=O)NCc3cccc(C(N)=O)c3)cc2NC(=O)c2ccco2)CC1

Standard InChI:  InChI=1S/C31H31N5O4/c1-21-6-2-3-9-26(21)35-13-15-36(16-14-35)27-12-11-24(19-25(27)34-31(39)28-10-5-17-40-28)30(38)33-20-22-7-4-8-23(18-22)29(32)37/h2-12,17-19H,13-16,20H2,1H3,(H2,32,37)(H,33,38)(H,34,39)

Standard InChI Key:  AQRDOTOETYKPMB-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: 537.62Molecular Weight (Monoisotopic): 537.2376AlogP: 4.20#Rotatable Bonds: 8
Polar Surface Area: 120.91Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.47CX Basic pKa: 3.48CX LogP: 4.13CX LogD: 4.13
Aromatic Rings: 4Heavy Atoms: 40QED Weighted: 0.31Np Likeness Score: -1.69

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