SID103905206

ID: ALA2002407

PubChem CID: 2868675

Max Phase: Preclinical

Molecular Formula: C14H11N5O2

Molecular Weight: 281.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C=C(C#N)c2n[nH]c(N)c2C#N)ccc1O

Standard InChI:  InChI=1S/C14H11N5O2/c1-21-12-5-8(2-3-11(12)20)4-9(6-15)13-10(7-16)14(17)19-18-13/h2-5,20H,1H3,(H3,17,18,19)

Standard InChI Key:  WCAKSXQRFBVWDG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.3235    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -2.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 21  1  0
  2 17  1  0
  3  4  1  0
  3  8  2  0
  4 11  1  0
  5 11  1  0
  6 15  3  0
  7 18  3  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
  9 15  1  0
 10 13  2  3
 10 18  1  0
 13 12  1  0
 12 16  1  0
 12 19  2  0
 14 16  2  0
 14 17  1  0
 17 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2002407

   3-amino-5-[1-cyano-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrazole-4-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: 281.28

Molecular Weight (Monoisotopic): 281.0913

AlogP: 1.64

#Rotatable Bonds: 3

Polar Surface Area: 131.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.38

CX Basic pKa: 2.38

CX LogP: 1.37

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -0.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays