3-Methoxy-4-(pyridin-3-yl)benzamide

ID: ALA4531667

PubChem CID: 155546525

Max Phase: Preclinical

Molecular Formula: C13H12N2O2

Molecular Weight: 228.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(N)=O)ccc1-c1cccnc1

Standard InChI:  InChI=1S/C13H12N2O2/c1-17-12-7-9(13(14)16)4-5-11(12)10-3-2-6-15-8-10/h2-8H,1H3,(H2,14,16)

Standard InChI Key:  UYKLJEGFZNZKFV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   13.7010  -26.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998  -27.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4079  -28.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1175  -27.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1147  -26.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4061  -26.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9952  -26.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9964  -25.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2894  -25.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5808  -25.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837  -26.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2912  -26.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725  -25.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654  -25.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712  -24.3679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044  -25.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4118  -25.5933    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  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
  8 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531667

   ---

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: 228.25

Molecular Weight (Monoisotopic): 228.0899

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 65.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.56

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: -0.90

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