SID24808431

ID: ALA1794234

PubChem CID: 3156358

Max Phase: Preclinical

Molecular Formula: C14H14N4O2

Molecular Weight: 270.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1n[nH]c2c1C(c1ccc(C)o1)C(C#N)=C(N)O2

Standard InChI:  InChI=1S/C14H14N4O2/c1-3-9-12-11(10-5-4-7(2)19-10)8(6-15)13(16)20-14(12)18-17-9/h4-5,11H,3,16H2,1-2H3,(H,17,18)

Standard InChI Key:  VVJDFSRBUSXRMY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.2049   -2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    0.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -2.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.9556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -2.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -0.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 13  1  0
  2 12  1  0
  2 17  1  0
  3  4  1  0
  3  9  1  0
  4 11  2  0
  5 13  1  0
  6 15  3  0
  7  8  1  0
  7  9  2  0
  7 11  1  0
  8 10  1  0
  8 12  1  0
 10 13  2  0
 10 15  1  0
 11 16  1  0
 12 14  2  0
 14 18  1  0
 16 19  1  0
 17 18  2  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1794234

   6-Amino-3-ethyl-4-(5-methylfuran-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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: 270.29

Molecular Weight (Monoisotopic): 270.1117

AlogP: 2.09

#Rotatable Bonds: 2

Polar Surface Area: 100.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.04

CX Basic pKa: 3.08

CX LogP: 1.44

CX LogD: 1.35

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays