2-cyclopropyl-N-(5-(3-(pyridin-4-yl)propylcarbamoyl)-2-(4-o-tolylpiperazin-1-yl)phenyl)oxazole-4-carboxamide

ID: ALA3263688

Chembl Id: CHEMBL3263688

PubChem CID: 71234104

Max Phase: Preclinical

Molecular Formula: C33H36N6O3

Molecular Weight: 564.69

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3ccncc3)cc2NC(=O)c2coc(C3CC3)n2)CC1

Standard InChI:  InChI=1S/C33H36N6O3/c1-23-5-2-3-7-29(23)38-17-19-39(20-18-38)30-11-10-26(31(40)35-14-4-6-24-12-15-34-16-13-24)21-27(30)36-32(41)28-22-42-33(37-28)25-8-9-25/h2-3,5,7,10-13,15-16,21-22,25H,4,6,8-9,14,17-20H2,1H3,(H,35,40)(H,36,41)

Standard InChI Key:  HAIXILRCGSWPAO-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: 564.69Molecular Weight (Monoisotopic): 564.2849AlogP: 5.20#Rotatable Bonds: 10
Polar Surface Area: 103.60Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.09CX Basic pKa: 5.05CX LogP: 4.97CX LogD: 4.97
Aromatic Rings: 4Heavy Atoms: 42QED Weighted: 0.26Np Likeness Score: -1.29

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