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

ID: ALA4592719

PubChem CID: 155569278

Max Phase: Preclinical

Molecular Formula: C12H9F4N3

Molecular Weight: 271.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cc(F)c(F)c(C2NCCc3nc[nH]c32)c1F

Standard InChI:  InChI=1S/C12H9F4N3/c13-5-3-6(14)10(16)8(9(5)15)12-11-7(1-2-17-12)18-4-19-11/h3-4,12,17H,1-2H2,(H,18,19)

Standard InChI Key:  CAIUDRSWRWMTCV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   35.0360   -2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0360   -3.4008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7413   -3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7413   -2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4466   -2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4511   -3.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2263   -3.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7010   -2.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2191   -2.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7417   -4.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0320   -5.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0320   -5.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7405   -6.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4503   -5.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4468   -5.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3248   -4.6201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.3244   -6.2547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.1530   -4.6155    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.1597   -6.2475    0.0000 F   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
 12 17  1  0
 15 18  1  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4592719

   ---

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: 271.22

Molecular Weight (Monoisotopic): 271.0733

AlogP: 2.20

#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: 6.51

CX LogP: 1.76

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -0.69

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