SID24819421

ID: ALA1481107

Cas Number: 865660-64-6

PubChem CID: 3695103

Max Phase: Preclinical

Molecular Formula: C12H12N4O2

Molecular Weight: 244.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)c1ccc(-n2cnc(C)n2)nc1

Standard InChI:  InChI=1S/C12H12N4O2/c1-3-6-18-12(17)10-4-5-11(13-7-10)16-8-14-9(2)15-16/h3-5,7-8H,1,6H2,2H3

Standard InChI Key:  LCEUZVMPSHSPLS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.8242    0.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -0.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -1.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -0.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -1.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -1.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 16  1  0
  2 14  2  0
  3  4  1  0
  3  7  1  0
  3 10  1  0
  4 11  2  0
  5  7  1  0
  5 12  2  0
  6 10  2  0
  6 11  1  0
  7  9  2  0
  8 12  1  0
  8 13  2  0
  8 14  1  0
  9 13  1  0
 11 15  1  0
 16 17  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1481107

   allyl 6-(3-methyl-1H-1,2,4-triazol-1-yl)nicotinate

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: 244.25

Molecular Weight (Monoisotopic): 244.0960

AlogP: 1.31

#Rotatable Bonds: 4

Polar Surface Area: 69.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.22

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays