6-(difluoro(pyrimidin-5-yl)methyl)-N-(5-methylpyridin-2-yl)quinoline-8-carboxamide

ID: ALA4206725

Chembl Id: CHEMBL4206725

PubChem CID: 145978360

Max Phase: Preclinical

Molecular Formula: C21H15F2N5O

Molecular Weight: 391.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)nc1

Standard InChI:  InChI=1S/C21H15F2N5O/c1-13-4-5-18(27-9-13)28-20(29)17-8-15(7-14-3-2-6-26-19(14)17)21(22,23)16-10-24-12-25-11-16/h2-12H,1H3,(H,27,28,29)

Standard InChI Key:  DOMTXIQCMFODRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4206725

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 391.38

Molecular Weight (Monoisotopic): 391.1245

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 80.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.81

CX Basic pKa: 3.30

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.41

References

1. Felts AS, Rodriguez AL, Morrison RD, Blobaum AL, Byers FW, Daniels JS, Niswender CM, Conn PJ, Lindsley CW, Emmitte KA..  (2018)  Discovery of 6-(pyrimidin-5-ylmethyl)quinoline-8-carboxamide negative allosteric modulators of metabotropic glutamate receptor subtype 5.,  28  (10): [PMID:29705142] [10.1016/j.bmcl.2018.04.053]

Source

Source(1):

• Scientific Literature