Fenpiclonil

ID: ALA1770195

Cas Number: 74738-17-3

PubChem CID: 91724

Product Number: F114457, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H6Cl2N2

Molecular Weight: 237.09

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Fenpiclonil | Fenpiclonil|74738-17-3|Beret|3-(2,3-Dichlorophenyl)-4-cyanopyrrole|4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile|Fenpiclonil [ISO]|4-Cyano-3-(2,3-dichlorophenyl)pyrrole|CGA 142705|21OCB8KDQ9|1H-Pyrrole-3-carbonitrile, 4-(2,3-dichlorophenyl)-|CHEBI:34759|4-(2,3-Dichlorophenyl)pyrrole-3-carbonitrile|UNII-21OCB8KDQ9|BRN 5433281|Fenpicionil|Gambit|GALBAS|FENPICLONIL [MI]|SCHEMBL22130|CHEMBL1770195|DTXSID0036633|ZCA73817|AKOS015902859|CGA-142705|3-cyano-4-(2,3-dichlorophenyl)pyrrole|Show More⌵

Canonical SMILES:  N#Cc1c[nH]cc1-c1cccc(Cl)c1Cl

Standard InChI:  InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H

Standard InChI Key:  FKLFBQCQQYDUAM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.7086  -17.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329  -16.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194  -16.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891  -17.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253  -17.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640  -16.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479  -15.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426  -17.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364  -17.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723  -17.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140  -18.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199  -19.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844  -18.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622  -17.3917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9946  -16.6403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  3  0
  3  6  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 10 14  1  0
  9 15  1  0
  4  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1770195

   FENPICLONIL

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: 237.09

Molecular Weight (Monoisotopic): 235.9908

AlogP: 3.86

#Rotatable Bonds: 1

Polar Surface Area: 39.58

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -1.20

References

1. Wang MZ, Xu H, Liu TW, Feng Q, Yu SJ, Wang SH, Li ZM..  (2011)  Design, synthesis and antifungal activities of novel pyrrole alkaloid analogs.,  46  (5): [PMID:21356570] [10.1016/j.ejmech.2011.01.031]

2. Wang MZ, Xu H, Feng Q, Wang LZ, Wang SH, Li ZM..  (2009)  Design, synthesis, and fungicidal activity of novel analogues of pyrrolnitrin.,  57  (17): [PMID:19681615] [10.1021/jf902320e]

Source

Source(1):

• Scientific Literature