N-(2-amino-4-fluorophenyl)-5-(phenylamino)pyrazine-2-carboxamide

ID: ALA4537136

PubChem CID: 155548607

Max Phase: Preclinical

Molecular Formula: C17H14FN5O

Molecular Weight: 323.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1cc(F)ccc1NC(=O)c1cnc(Nc2ccccc2)cn1

Standard InChI:  InChI=1S/C17H14FN5O/c18-11-6-7-14(13(19)8-11)23-17(24)15-9-21-16(10-20-15)22-12-4-2-1-3-5-12/h1-10H,19H2,(H,21,22)(H,23,24)

Standard InChI Key:  RXFXVQNNZNLCHJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8381   -4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -5.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -5.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -3.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -3.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -4.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -3.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   -3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811   -4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841   -3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -5.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897   -2.7190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -5.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -6.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -6.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -7.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -8.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -7.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -6.8208    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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 11 16  1  0
 13 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537136

   ---

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: 323.33

Molecular Weight (Monoisotopic): 323.1182

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 92.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.79

References

1. Amin SA, Adhikari N, Kotagiri S, Jha T, Ghosh B..  (2019)  Histone deacetylase 3 inhibitors in learning and memory processes with special emphasis on benzamides.,  166  [PMID:30735902] [10.1016/j.ejmech.2019.01.077]

Source

Source(1):

• Scientific Literature