2-cyano-3-amino-3-phenylancryic acetate

ID: ALA2227837

Chembl Id: CHEMBL2227837

PubChem CID: 12433357

Max Phase: Preclinical

Molecular Formula: C12H12N2O2

Molecular Weight: 216.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C(C#N)=C(/N)c1ccccc1

Standard InChI:  InChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10+

Standard InChI Key:  YKRQBWKLHCEKQH-ZHACJKMWSA-N

Alternative Forms

1. Parent:

   

   ALA2227837

   ethyl (E)-3-amino-2-cyano-3-phenylprop-2-enoate

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: 216.24

Molecular Weight (Monoisotopic): 216.0899

AlogP: 1.44

#Rotatable Bonds: 3

Polar Surface Area: 76.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.47

Np Likeness Score: -0.72

References

1. Chen Y, Huang TT, Chen CJ, Hou YP, Zhang AF, Wang WX, Gao TC, Zhou MG..  (2012)  Sensitivity of Fusarium verticillioides isolates from rice to a novel cyanoacrylate fungicide,  39  [10.1016/j.cropro.2012.03.016]

2. Li H, Diao Y, Wang J, Chen C, Ni J, Zhou M..  (2008)  JS399-19, a new fungicide against wheat scab,  27  (1): [10.1016/j.cropro.2007.04.010]

Source

Source(1):

• Scientific Literature