2-amino-5-bromo-N-(pyridin-4-yl)nicotinamide

ID: ALA4566521

PubChem CID: 62155416

Max Phase: Preclinical

Molecular Formula: C11H9BrN4O

Molecular Weight: 293.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc(Br)cc1C(=O)Nc1ccncc1

Standard InChI:  InChI=1S/C11H9BrN4O/c12-7-5-9(10(13)15-6-7)11(17)16-8-1-3-14-4-2-8/h1-6H,(H2,13,15)(H,14,16,17)

Standard InChI Key:  DGGFKPSPROBKQP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   12.6155  -20.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6144  -21.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224  -22.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0321  -21.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0293  -20.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3206  -20.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9063  -22.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9077  -20.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075  -19.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001  -20.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997  -19.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048  -18.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4978  -17.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7892  -18.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921  -19.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996  -19.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7354  -20.4317    0.0000 Br  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
  2  7  1  0
  1  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4566521

   2-Amino-5-bromo-N-pyridin-4-yl-nicotinamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 293.12

Molecular Weight (Monoisotopic): 291.9960

AlogP: 2.07

#Rotatable Bonds: 2

Polar Surface Area: 80.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.61

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.89

Np Likeness Score: -1.68

References

1. Kwiatkowski J, Baburajendran N, Poulsen A, Liu B, Tee DHY, Wong YX, Poh ZY, Ong EH, Dinie N, Cherian J, Jansson AE, Hill J, Keller TH, Hung AW..  (2019)  Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues.,  10  (3): [PMID:30891133] [10.1021/acsmedchemlett.8b00546]

Source

Source(1):

• Scientific Literature