SID24818469

ID: ALA3212867

Cas Number: 338411-87-3

PubChem CID: 9637613

Max Phase: Preclinical

Molecular Formula: C13H12N4O2

Molecular Weight: 256.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C/c1cccn1-c1nccc(OC)c1C#N

Standard InChI:  InChI=1S/C13H12N4O2/c1-18-12-5-6-15-13(11(12)8-14)17-7-3-4-10(17)9-16-19-2/h3-7,9H,1-2H3/b16-9+

Standard InChI Key:  COSYNZUYYBYIJC-CXUHLZMHSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.6003   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    2.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    1.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 18  1  0
  2  5  1  0
  2 19  1  0
  3  7  1  0
  3  9  1  0
  3 11  1  0
  4  7  2  0
  4 16  1  0
  5 17  2  0
  6 15  3  0
  7  8  1  0
  8 10  2  0
  8 15  1  0
  9 12  2  0
  9 17  1  0
 10 13  1  0
 11 14  2  0
 12 14  1  0
 13 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212867

   4-methoxy-2-{2-[(methoxyimino)methyl]-1H-pyrrol-1-yl}nicotinonitrile

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: 256.26

Molecular Weight (Monoisotopic): 256.0960

AlogP: 1.73

#Rotatable Bonds: 4

Polar Surface Area: 72.43

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.54

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays