N-(6-methoxypyridin-3-yl)-N-methylbiphenyl-4-carboxamide

ID: ALA1092098

PubChem CID: 46884413

Max Phase: Preclinical

Molecular Formula: C20H18N2O2

Molecular Weight: 318.38

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1

Standard InChI:  InChI=1S/C20H18N2O2/c1-22(18-12-13-19(24-2)21-14-18)20(23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3

Standard InChI Key:  NGGUTMQRXWPHTK-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

OXTR Tclin Oxytocin receptor (1962 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: 318.38Molecular Weight (Monoisotopic): 318.1368AlogP: 4.03#Rotatable Bonds: 4
Polar Surface Area: 42.43Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.00CX LogP: 3.80CX LogD: 3.80
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.73Np Likeness Score: -1.50

References

1. Brown A, Ellis D, Wallace O, Ralph M..  (2010)  Identification of amide bioisosteres of triazole oxytocin antagonists.,  20  (7): [PMID:20189387] [10.1016/j.bmcl.2010.02.018]

Source