4-(pyridin-3-yl)benzamide

ID: ALA4522631

Cas Number: 1138239-36-7

PubChem CID: 57428036

Max Phase: Preclinical

Molecular Formula: C12H10N2O

Molecular Weight: 198.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(-c2cccnc2)cc1

Standard InChI:  InChI=1S/C12H10N2O/c13-12(15)10-5-3-9(4-6-10)11-2-1-7-14-8-11/h1-8H,(H2,13,15)

Standard InChI Key:  HRWJRXNTRLZCAI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   12.7187  -17.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7176  -18.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4256  -19.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1353  -18.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1324  -17.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4238  -17.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0130  -17.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0141  -16.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3071  -16.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985  -16.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6014  -17.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3089  -17.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902  -16.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831  -16.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8889  -15.4903    0.0000 N   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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522631

   4-(Pyridin-3-yl)benzamide

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: 198.22

Molecular Weight (Monoisotopic): 198.0793

AlogP: 1.85

#Rotatable Bonds: 2

Polar Surface Area: 55.98

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.70

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -1.22

References

1. Kwiatkowski J, Liu B, Pang S, Ahmad NHB, Wang G, Poulsen A, Yang H, Poh YR, Tee DHY, Ong E, Retna P, Dinie N, Kwek P, Wee JLK, Manoharan V, Low CB, Seah PG, Pendharkar V, Sangthongpitag K, Joy J, Baburajendran N, Jansson AE, Nacro K, Hill J, Keller TH, Hung AW..  (2020)  Stepwise Evolution of Fragment Hits against MAPK Interacting Kinases 1 and 2.,  63  (2): [PMID:31910010] [10.1021/acs.jmedchem.9b01582]

Source

Source(1):

• Scientific Literature