4-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-4-yl)benzonitrile

ID: ALA4442001

PubChem CID: 50985449

Max Phase: Preclinical

Molecular Formula: C13H12N4

Molecular Weight: 224.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(C2NCCc3nc[nH]c32)cc1

Standard InChI:  InChI=1S/C13H12N4/c14-7-9-1-3-10(4-2-9)12-13-11(5-6-15-12)16-8-17-13/h1-4,8,12,15H,5-6H2,(H,16,17)

Standard InChI Key:  JLWMLKHWMMGNHX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   12.9636  -15.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9636  -16.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6689  -16.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6689  -15.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3742  -15.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3786  -16.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1539  -16.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6286  -15.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1466  -15.1637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693  -17.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9596  -17.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9596  -18.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6681  -19.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3779  -18.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3744  -17.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6722  -19.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6737  -20.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  3  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4442001

   4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)benzonitrile

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: 224.27

Molecular Weight (Monoisotopic): 224.1062

AlogP: 1.52

#Rotatable Bonds: 1

Polar Surface Area: 64.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 7.65

CX LogP: 1.04

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -0.77

References

1. Akocak S, Lolak N, Bua S, Nocentini A, Karakoc G, Supuran CT..  (2019)  α-Carbonic anhydrases are strongly activated by spinaceamine derivatives.,  27  (5): [PMID:30683554] [10.1016/j.bmc.2019.01.017]

Source

Source(1):

• Scientific Literature