5-amino-2,4'-bipyridine-6-carboxamide

ID: ALA3747443

PubChem CID: 127040252

Max Phase: Preclinical

Molecular Formula: C11H10N4O

Molecular Weight: 214.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1nc(-c2ccncc2)ccc1N

Standard InChI:  InChI=1S/C11H10N4O/c12-8-1-2-9(15-10(8)11(13)16)7-3-5-14-6-4-7/h1-6H,12H2,(H2,13,16)

Standard InChI Key:  WJYRUYCPJGTZBM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -2.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    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
  7  8  1  0
  7  9  2  0
  5  7  1  0
  6 10  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
  3 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3747443

   ---

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: 214.23

Molecular Weight (Monoisotopic): 214.0855

AlogP: 0.82

#Rotatable Bonds: 2

Polar Surface Area: 94.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.42

CX LogP: 0.63

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -1.07

References

1. Adams M, Kobayashi T, Lawson JD, Saitoh M, Shimokawa K, Bigi SV, Hixon MS, Smith CR, Tatamiya T, Goto M, Russo J, Grimshaw CE, Swann S..  (2016)  Fragment-based drug discovery of potent and selective MKK3/6 inhibitors.,  26  (3): [PMID:26704264] [10.1016/j.bmcl.2015.11.054]

Source

Source(1):

• Scientific Literature