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

ID: ALA4452515

Cas Number: 64403-29-8

PubChem CID: 21330731

Max Phase: Preclinical

Molecular Formula: C10H11N3O

Molecular Weight: 189.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1coc(C2NCCc3nc[nH]c32)c1

Standard InChI:  InChI=1S/C10H11N3O/c1-2-8(14-5-1)10-9-7(3-4-11-10)12-6-13-9/h1-2,5-6,10-11H,3-4H2,(H,12,13)

Standard InChI Key:  RATNHEJNTDOUKB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   35.2548   -9.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2548   -9.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9601  -10.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9601   -8.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6653   -9.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6698   -9.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4450  -10.2027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9197   -9.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4378   -8.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9605  -11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3059  -11.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5589  -12.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3761  -12.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6281  -11.6616    0.0000 O   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 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4452515

   4-(2-Furanyl)-4,5,6,7-tetrahydro-3H-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: 189.22

Molecular Weight (Monoisotopic): 189.0902

AlogP: 1.24

#Rotatable Bonds: 1

Polar Surface Area: 53.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.52

CX Basic pKa: 7.03

CX LogP: 0.25

CX LogD: 0.09

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: -0.64

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