SID7973600

ID: ALA1555739

Cas Number: 309938-38-3

PubChem CID: 780985

Max Phase: Preclinical

Molecular Formula: C15H14ClN3O

Molecular Weight: 287.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2ccccc2n1CCOc1ccccc1Cl

Standard InChI:  InChI=1S/C15H14ClN3O/c16-11-5-1-4-8-14(11)20-10-9-19-13-7-3-2-6-12(13)18-15(19)17/h1-8H,9-10H2,(H2,17,18)

Standard InChI Key:  UPDYFODQZAARMC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.6039   -3.9603    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -2.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -0.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2 12  1  0
  2 15  1  0
  3  6  1  0
  3  8  1  0
  3 10  1  0
  4  7  1  0
  4  8  2  0
  5  8  1  0
  6  7  1  0
  6  9  2  0
  7 11  2  0
  9 13  1  0
 10 15  1  0
 11 14  1  0
 12 16  1  0
 12 17  2  0
 13 14  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1555739

   1-[2-(2-Chloro-phenoxy)-ethyl]-1H-benzoimidazol-2-ylamine

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: 287.75

Molecular Weight (Monoisotopic): 287.0825

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 53.07

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.62

CX LogP: 3.59

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

2.  (2018)  Compositions and methods for treating g protein coupled receptor mediated conditions, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data