SID4251298

ID: ALA3214036

PubChem CID: 9555298

Max Phase: Preclinical

Molecular Formula: C17H17N3O2

Molecular Weight: 295.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC

Standard InChI:  InChI=1S/C17H17N3O2/c1-20-14-7-5-4-6-13(14)19-17(20)18-11-12-8-9-15(21-2)16(10-12)22-3/h4-11H,1-3H3/b18-11+

Standard InChI Key:  NIVPNZXIFUIKGF-WOJGMQOQSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.3489   -1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8221    1.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3214    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593   -2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4087    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 21  1  0
  2 13  1  0
  2 22  1  0
  3  6  1  0
  3  7  1  0
  3 16  1  0
  4  7  2  0
  4  8  1  0
  5  7  1  0
  5 14  2  0
  6  8  1  0
  6  9  2  0
  8 11  2  0
  9 18  1  0
 10 14  1  0
 10 15  1  0
 10 17  2  0
 11 19  1  0
 12 13  1  0
 12 15  2  0
 13 20  2  0
 17 20  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214036

   N-[(1E)-(3,4-dimethoxyphenyl)methylene]-1-methyl-1H-benzimidazol-2-amine

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: 295.34

Molecular Weight (Monoisotopic): 295.1321

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 48.64

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.45

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays