SID24808224

ID: ALA1604840

PubChem CID: 1429824

Max Phase: Preclinical

Molecular Formula: C20H22N4O2

Molecular Weight: 350.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1

Standard InChI:  InChI=1S/C20H22N4O2/c1-26-16-8-6-15(7-9-16)21-20(25)24-12-10-14(11-13-24)19-22-17-4-2-3-5-18(17)23-19/h2-9,14H,10-13H2,1H3,(H,21,25)(H,22,23)

Standard InChI Key:  RMHWXLZHUXUQRK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.8639    1.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -0.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    1.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    0.6301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8460    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8460    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604    1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2 23  1  0
  2 26  1  0
  3  7  2  0
  3  8  1  0
  4  7  1  0
  4  9  1  0
  5 13  1  0
  5 16  1  0
  5 17  1  0
  6 13  1  0
  6 18  1  0
  7 10  1  0
  8  9  1  0
  8 14  2  0
  9 15  2  0
 10 11  1  0
 10 12  1  0
 11 16  1  0
 12 17  1  0
 14 19  1  0
 15 20  1  0
 18 21  2  0
 18 22  1  0
 19 20  2  0
 21 24  1  0
 22 25  2  0
 23 24  2  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604840

   4-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide

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: 350.42

Molecular Weight (Monoisotopic): 350.1743

AlogP: 3.98

#Rotatable Bonds: 3

Polar Surface Area: 70.25

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.75

CX Basic pKa: 5.32

CX LogP: 2.85

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays