SID49641201

ID: ALA1886477

PubChem CID: 780288

Max Phase: Preclinical

Molecular Formula: C13H11ClN2O2

Molecular Weight: 262.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1C(=O)Nc1cccnc1

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

Standard InChI Key:  RMBRKIYYCCZRSN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.6574    0.8205    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -4.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2  7  1  0
  2 18  1  0
  3  8  2  0
  4  8  1  0
  4 12  1  0
  5 14  2  0
  5 17  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  7 11  2  0
  9 10  1  0
 10 13  2  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1886477

   5-chloro-2-methoxy-N-pyridin-3-ylbenzamide

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: ┄

CX Basic pKa: 4.37

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.93

Np Likeness Score: -1.93

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays