5-chloro-2-methoxy-N-(pyridin-2-yl)benzamide

ID: ALA2398773

PubChem CID: 884408

Max Phase: Preclinical

Molecular Formula: C13H11ClN2O2

Molecular Weight: 262.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1C(=O)Nc1ccccn1

Standard InChI:  InChI=1S/C13H11ClN2O2/c1-18-11-6-5-9(14)8-10(11)13(17)16-12-4-2-3-7-15-12/h2-8H,1H3,(H,15,16,17)

Standard InChI Key:  NQOOFSBALAYYJZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.5124   -6.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -7.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -7.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397   -6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -8.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -7.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -8.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -9.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -9.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -9.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -8.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -7.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -5.7415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -9.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -9.4569    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
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 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
  6 16  1  0
  3 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2398773

   5-chloro-2-methoxy-N-(pyridin-2-yl)benzamide

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: 262.70

Molecular Weight (Monoisotopic): 262.0509

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.82

CX Basic pKa: 2.68

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.93

Np Likeness Score: -1.83

References

1. Kirby RW, Martelli A, Calderone V, McKay NG, Lawson K..  (2013)  Large conductance Ca(2+)-activated K(+) channel (BKCa) activating properties of a series of novel N-arylbenzamides: Channel subunit dependent effects.,  21  (14): [PMID:23707646] [10.1016/j.bmc.2013.05.003]

Source

Source(1):

• Scientific Literature