2-((6-chloropyridazin-3-yl)amino)-5-phenylnicotinonitrile

ID: ALA5286765

Max Phase: Preclinical

Molecular Formula: C16H10ClN5

Molecular Weight: 307.74

Names and Identifiers

Canonical SMILES:  N#Cc1cc(-c2ccccc2)cnc1Nc1ccc(Cl)nn1

Standard InChI:  InChI=1S/C16H10ClN5/c17-14-6-7-15(22-21-14)20-16-12(9-18)8-13(10-19-16)11-4-2-1-3-5-11/h1-8,10H,(H,19,20,22)

Standard InChI Key:  KUNTUXACFBFEOT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.3435    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -0.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    1.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    3.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    1.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
  1 22  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286765

   ---

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: 307.74

Molecular Weight (Monoisotopic): 307.0625

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 74.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.81

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