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

ID: ALA4467153

Cas Number: 1368860-12-1

PubChem CID: 82307150

Max Phase: Preclinical

Molecular Formula: C12H12BrN3

Molecular Weight: 278.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccccc1C1NCCc2nc[nH]c21

Standard InChI:  InChI=1S/C12H12BrN3/c13-9-4-2-1-3-8(9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)

Standard InChI Key:  VEVNUZXQIXGSNU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   20.2482   -8.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2482   -9.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9535   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9535   -7.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6587   -8.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6632   -9.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4384   -9.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9131   -8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4312   -8.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9539  -10.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2441  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2442  -11.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9526  -12.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6625  -11.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6589  -10.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5370  -10.4395    0.0000 Br  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
 11 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4467153

   4-(2-bromophenyl)-3H,4H,5H,6H,7H-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: 278.15

Molecular Weight (Monoisotopic): 277.0215

AlogP: 2.41

#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: 7.00

CX LogP: 1.96

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -0.40

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