N-tert-butyl-6-(3-fluorobenzyloxy)nicotinamide

ID: ALA2151813

Chembl Id: CHEMBL2151813

PubChem CID: 58368167

Max Phase: Preclinical

Molecular Formula: C17H19FN2O2

Molecular Weight: 302.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)c1ccc(OCc2cccc(F)c2)nc1

Standard InChI:  InChI=1S/C17H19FN2O2/c1-17(2,3)20-16(21)13-7-8-15(19-10-13)22-11-12-5-4-6-14(18)9-12/h4-10H,11H2,1-3H3,(H,20,21)

Standard InChI Key:  ZDPHRSGETFLJQS-UHFFFAOYSA-N

Associated Targets(non-human)

Grm5 Metabotropic glutamate receptor 5 (4372 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: 302.35Molecular Weight (Monoisotopic): 302.1431AlogP: 3.33#Rotatable Bonds: 4
Polar Surface Area: 51.22Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.29CX LogP: 3.19CX LogD: 3.19
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.94Np Likeness Score: -2.08

References

1. Manka JT, Vinson PN, Gregory KJ, Zhou Y, Williams R, Gogi K, Days E, Jadhav S, Herman EJ, Lavreysen H, Mackie C, Bartolomé JM, Macdonald GJ, Steckler T, Daniels JS, Weaver CD, Niswender CM, Jones CK, Conn PJ, Lindsley CW, Stauffer SR..  (2012)  Optimization of an ether series of mGlu5 positive allosteric modulators: molecular determinants of MPEP-site interaction crossover.,  22  (20): [PMID:22981332] [10.1016/j.bmcl.2012.08.043]

Source