(5-Chloro-1H-benzo[d]imidazol-2-yl)methanamine

ID: ALA4524620

Cas Number: 273399-95-4

PubChem CID: 6484117

Max Phase: Preclinical

Molecular Formula: C8H8ClN3

Molecular Weight: 181.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1nc2cc(Cl)ccc2[nH]1

Standard InChI:  InChI=1S/C8H8ClN3/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4,10H2,(H,11,12)

Standard InChI Key:  WVBPEUGZSSDGPT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   22.4587   -6.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8734   -7.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6377   -6.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691   -7.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3730   -6.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6598   -7.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9465   -6.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9465   -6.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6598   -5.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3730   -6.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691   -5.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2349   -5.7158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 10  5  2  0
 11 10  1  0
  3 11  2  0
  8 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524620

   (5-Chloro-1H-benzo[d]imidazol-2-yl)methanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 181.63

Molecular Weight (Monoisotopic): 181.0407

AlogP: 1.67

#Rotatable Bonds: 1

Polar Surface Area: 54.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.39

CX Basic pKa: 7.90

CX LogP: 1.06

CX LogD: 0.44

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.70

Np Likeness Score: -1.81

References

1.  (2018)  Lysyl oxidase-like 2 inhibitors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data