SID49640969

ID: ALA1604678

Cas Number: 612049-72-6

PubChem CID: 706268

Max Phase: Preclinical

Molecular Formula: C18H20N2O2

Molecular Weight: 296.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(COc2ccccc2OC)nc2ccccc21

Standard InChI:  InChI=1S/C18H20N2O2/c1-3-12-20-15-9-5-4-8-14(15)19-18(20)13-22-17-11-7-6-10-16(17)21-2/h4-11H,3,12-13H2,1-2H3

Standard InChI Key:  SZBHUEXHIXASTF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.1661    0.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -1.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    0.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    1.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -1.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 12  1  0
  2 13  1  0
  2 22  1  0
  3  5  1  0
  3  6  1  0
  3 11  1  0
  4  6  2  0
  4  7  1  0
  5  7  1  0
  5  9  2  0
  6  8  1  0
  7 10  2  0
  9 14  1  0
 10 15  1  0
 11 18  1  0
 12 13  1  0
 12 16  2  0
 13 17  2  0
 14 15  2  0
 16 19  1  0
 17 20  1  0
 18 21  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604678

   2-[(2-Methoxyphenoxy)methyl]-1-propylbenzimidazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.37

Molecular Weight (Monoisotopic): 296.1525

AlogP: 4.03

#Rotatable Bonds: 6

Polar Surface Area: 36.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays