6-methoxy-2-(6-(6-methoxy-1H-benzo[d]imidazol-2-yl)pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline

ID: ALA4524445

PubChem CID: 155520186

Max Phase: Preclinical

Molecular Formula: C23H22N4O2

Molecular Weight: 386.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCN(c1cccc(-c3nc4ccc(OC)cc4[nH]3)n1)C2

Standard InChI:  InChI=1S/C23H22N4O2/c1-28-17-7-6-16-14-27(11-10-15(16)12-17)22-5-3-4-20(24-22)23-25-19-9-8-18(29-2)13-21(19)26-23/h3-9,12-13H,10-11,14H2,1-2H3,(H,25,26)

Standard InChI Key:  JFVPJYHTMWUGOU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.2306  -14.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9386  -14.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9369  -13.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6455  -13.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6443  -14.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3544  -15.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0702  -14.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0714  -13.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3568  -13.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.4750  -16.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1848  -15.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1845  -15.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4782  -14.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8959  -14.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6455  -14.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9806  -13.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7841  -13.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1927  -14.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0108  -14.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4213  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0077  -12.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1910  -12.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2385  -13.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6478  -14.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5239  -13.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5237  -12.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 20 19  1  0
 19 17  2  0
 20 21  2  0
 21 22  1  0
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 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
  1 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524445

   ---

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: 386.46

Molecular Weight (Monoisotopic): 386.1743

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 63.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.41

CX Basic pKa: 2.77

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.03

References

1. Fang Y, Zhou H, Gu Q, Xu J..  (2019)  Synthesis and evaluation of tetrahydroisoquinoline-benzimidazole hybrids as multifunctional agents for the treatment of Alzheimer's disease.,  167  [PMID:30771601] [10.1016/j.ejmech.2019.02.008]

Source

Source(1):

• Scientific Literature