4-(2-amino-5-(2-fluoro-5-nitrophenyl)pyridin-3-yl)benzamide

ID: ALA4864705

PubChem CID: 122588303

Max Phase: Preclinical

Molecular Formula: C18H13FN4O3

Molecular Weight: 352.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(-c2cc(-c3cc([N+](=O)[O-])ccc3F)cnc2N)cc1

Standard InChI:  InChI=1S/C18H13FN4O3/c19-16-6-5-13(23(25)26)8-14(16)12-7-15(17(20)22-9-12)10-1-3-11(4-2-10)18(21)24/h1-9H,(H2,20,22)(H2,21,24)

Standard InChI Key:  HHJVMTJCNFGLOC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.0878  -10.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803  -10.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874  -11.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960  -10.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287   -5.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367   -5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -7.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287   -6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -7.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -7.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -7.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -8.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -7.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -9.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -5.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -9.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413   -5.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3452   -6.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7476   -5.7919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0402   -5.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   -4.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -9.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238  -10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067  -10.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -9.0691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  1  2  1  0
  1  3  2  0
  6  5  2  0
 18  6  1  0
  7 19  1  0
  8  7  2  0
  5  8  1  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
 15 13  1  0
 10 16  1  0
 15 17  2  0
 17  4  1  0
  4 25  2  0
 23 15  1  0
 18 19  2  0
 18 21  1  0
 20 21  1  0
 21 22  2  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
M  CHG  2   1   1   2  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4864705

   ---

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: 352.33

Molecular Weight (Monoisotopic): 352.0972

AlogP: 3.14

#Rotatable Bonds: 4

Polar Surface Area: 125.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.80

CX LogP: 2.75

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.18

References

1.  (2020)  STK4 inhibitors for treatment of hematologic malignancies, 

Source

Source(1):

• Patent Bioactivity Data