US9452980, 187

ID: ALA3896949

PubChem CID: 67239169

Max Phase: Preclinical

Molecular Formula: C17H18ClN3O

Molecular Weight: 315.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C2CCCNC2)cn1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H18ClN3O/c18-15-6-3-12(4-7-15)17(22)21-16-8-5-14(11-20-16)13-2-1-9-19-10-13/h3-8,11,13,19H,1-2,9-10H2,(H,20,21,22)

Standard InChI Key:  COFTYTLVJXMKLZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0982    3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3985    2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6964    3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6941    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3939    5.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3896949

   4-chloro-N-(5-piperidin-3-ylpyridin-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: 315.80

Molecular Weight (Monoisotopic): 315.1138

AlogP: 3.45

#Rotatable Bonds: 3

Polar Surface Area: 54.02

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.88

CX LogP: 3.23

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.10

References

1.  (2016)  Substituted benzamides, 

Source

Source(1):

• BindingDB Database