(1S,2S)-2-((4-((5-Chloro-3-(difluoromethyl)-1H-pyrazol-1-yl)methyl)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)cyclopropane-1-carbonitrile

ID: ALA5289396

Chembl Id: CHEMBL5289396

Max Phase: Preclinical

Molecular Formula: C16H15ClF2N4O

Molecular Weight: 352.77

Names and Identifiers

Canonical SMILES:  Cc1cc(Cn2nc(C(F)F)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N

Standard InChI:  InChI=1S/C16H15ClF2N4O/c1-9-2-10(7-23-14(17)5-13(21-23)16(18)19)3-15(24)22(9)8-12-4-11(12)6-20/h2-3,5,11-12,16H,4,7-8H2,1H3/t11-,12-/m1/s1

Standard InChI Key:  ZPKSTKHRFWJTKK-VXGBXAGGSA-N

Alternative Forms

1. Parent:

   

   ALA5289396

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.77

Molecular Weight (Monoisotopic): 352.0902

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 63.61

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.57

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -1.54

References

1. Yukawa T, Yamashita T, Imaeda T, Kakei H, Hashizume S, Nakamura M, Daini M, Okabe A, Nakashima K, Harada A, Narita N, Bettini E, Ugolini A, Corsi M, Hasui T..  (2023)  Design and synthesis of 6-methylpyridin-2-one derivatives as novel and potent GluN2A positive allosteric modulators for the treatment of cognitive impairment.,  79  [PMID:36640594] [10.1016/j.bmc.2022.117150]

Source

Source(1):

• Scientific Literature