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

ID: ALA4465562

Cas Number: 46964-25-4

PubChem CID: 4713845

Max Phase: Preclinical

Molecular Formula: C14H17N3O2

Molecular Weight: 259.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2NCCc3nc[nH]c32)cc1OC

Standard InChI:  InChI=1S/C14H17N3O2/c1-18-11-4-3-9(7-12(11)19-2)13-14-10(5-6-15-13)16-8-17-14/h3-4,7-8,13,15H,5-6H2,1-2H3,(H,16,17)

Standard InChI Key:  BSQOBDOISMSIDT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   28.0404   -9.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0404   -9.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7457  -10.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7457   -8.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4510   -9.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4554   -9.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2306  -10.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7053   -9.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2234   -8.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7461  -11.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0363  -11.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0364  -12.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7449  -12.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4547  -12.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4511  -11.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7464  -13.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0394  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1640  -12.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1674  -13.6559    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
 13 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4465562

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

Molecule Features

Natural Product: Yes

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: 259.31

Molecular Weight (Monoisotopic): 259.1321

AlogP: 1.66

#Rotatable Bonds: 3

Polar Surface Area: 59.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 7.62

CX LogP: 0.87

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.08

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