N-(1-(5-chloro-2-methoxypyridin-4-yl)azetidin-3-yl)-2,4-dimethylquinoline-6-carboxamide

ID: ALA4206946

Chembl Id: CHEMBL4206946

PubChem CID: 135126273

Max Phase: Preclinical

Molecular Formula: C21H21ClN4O2

Molecular Weight: 396.88

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)c(Cl)cn1

Standard InChI:  InChI=1S/C21H21ClN4O2/c1-12-6-13(2)24-18-5-4-14(7-16(12)18)21(27)25-15-10-26(11-15)19-8-20(28-3)23-9-17(19)22/h4-9,15H,10-11H2,1-3H3,(H,25,27)

Standard InChI Key:  NVGMPSJSLKIVIT-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4206946

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Associated Targets(non-human)

Chrm4 Muscarinic acetylcholine receptor M4 (559 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: 396.88Molecular Weight (Monoisotopic): 396.1353AlogP: 3.53#Rotatable Bonds: 4
Polar Surface Area: 67.35Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.67CX LogP: 3.47CX LogD: 3.46
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.73Np Likeness Score: -1.58

References

1. Long MF, Engers JL, Chang S, Zhan X, Weiner RL, Luscombe VB, Rodriguez AL, Cho HP, Niswender CM, Bridges TM, Conn PJ, Engers DW, Lindsley CW..  (2017)  Discovery of a novel 2,4-dimethylquinoline-6-carboxamide M4 positive allosteric modulator (PAM) chemotype via scaffold hopping.,  27  (22): [PMID:29037946] [10.1016/j.bmcl.2017.10.016]

Source