4-(5-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

ID: ALA4576021

PubChem CID: 83666328

Max Phase: Preclinical

Molecular Formula: C13H14BrN3

Molecular Weight: 292.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Br)cc1C1NCCc2nc[nH]c21

Standard InChI:  InChI=1S/C13H14BrN3/c1-8-2-3-9(14)6-10(8)12-13-11(4-5-15-12)16-7-17-13/h2-3,6-7,12,15H,4-5H2,1H3,(H,16,17)

Standard InChI Key:  HGCUYOQOTUBYPS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   20.2812  -15.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2812  -16.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9865  -17.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9865  -15.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6918  -15.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6962  -16.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4714  -16.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9462  -16.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4642  -15.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9869  -17.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2771  -18.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2772  -19.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9857  -19.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6955  -19.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6919  -18.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5695  -19.4949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   22.3981  -17.8556    0.0000 C   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
 12 16  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4576021

   4-(5-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

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: 292.18

Molecular Weight (Monoisotopic): 291.0371

AlogP: 2.72

#Rotatable Bonds: 1

Polar Surface Area: 40.71

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 7.77

CX LogP: 2.47

CX LogD: 1.94

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -0.65

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