2-(2-ethoxy-6-methoxybenzoimidazol-1-yl)ethylamine

ID: ALA4861281

PubChem CID: 164615285

Max Phase: Preclinical

Molecular Formula: C12H17N3O2

Molecular Weight: 235.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1nc2ccc(OC)cc2n1CCN

Standard InChI:  InChI=1S/C12H17N3O2/c1-3-17-12-14-10-5-4-9(16-2)8-11(10)15(12)7-6-13/h4-5,8H,3,6-7,13H2,1-2H3

Standard InChI Key:  VBUUBTOCMWVXOP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   10.5271  -18.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5260  -19.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340  -19.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2323  -18.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212  -18.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144  -18.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409  -18.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9411  -19.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7241  -19.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2078  -19.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237  -18.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9760  -17.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7752  -17.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0275  -16.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0242  -19.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4306  -19.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2478  -19.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  8  2  0
  7  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861281

   ---

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: 235.29

Molecular Weight (Monoisotopic): 235.1321

AlogP: 1.40

#Rotatable Bonds: 5

Polar Surface Area: 62.30

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.68

CX LogP: 1.41

CX LogD: -0.80

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -1.00

References

1. Ferreira MA, Azevedo H, Mascarello A, Segretti ND, Russo E, Russo V, Guimarães CRW..  (2021)  Discovery of ACH-000143: A Novel Potent and Peripherally Preferred Melatonin Receptor Agonist that Reduces Liver Triglycerides and Steatosis in Diet-Induced Obese Rats.,  64  (4.0): [PMID:33626870] [10.1021/acs.jmedchem.0c00627]

Source

Source(1):

• Scientific Literature