2-((3,5-dimethylphenyl)amino)-5-isopropyl-6-methylnicotinonitrile

ID: ALA5285970

Max Phase: Preclinical

Molecular Formula: C18H21N3

Molecular Weight: 279.39

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(Nc2nc(C)c(C(C)C)cc2C#N)c1

Standard InChI:  InChI=1S/C18H21N3/c1-11(2)17-9-15(10-19)18(20-14(17)5)21-16-7-12(3)6-13(4)8-16/h6-9,11H,1-5H3,(H,20,21)

Standard InChI Key:  CHCCOOHSGGEWFC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -1.0638   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  3  0
  2  9  1  0
  9 10  1  0
 11  9  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 15 20  1  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285970

   ---

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: 279.39

Molecular Weight (Monoisotopic): 279.1735

AlogP: 4.75

#Rotatable Bonds: 3

Polar Surface Area: 48.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.97

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -1.18

References

1. Hou Z, Lockwood L, Zhang D, Occhiuto CJ, Mo L, Aldrich KE, Stoub HE, Gallo KA, Liby KT, Odom AL..  (2023)  Exploring structural effects in a new class of NRF2 inhibitors.,  14  (1.0): [PMID:36760735] [10.1039/d2md00211f]

Source

Source(1):

• Scientific Literature