2-((4,5-dichloro-1H-pyrrol-2-yl)methylene)malononitrile

ID: ALA395581

Chembl Id: CHEMBL395581

PubChem CID: 44430645

Max Phase: Preclinical

Molecular Formula: C8H3Cl2N3

Molecular Weight: 212.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC(C#N)=Cc1cc(Cl)c(Cl)[nH]1

Standard InChI:  InChI=1S/C8H3Cl2N3/c9-7-2-6(13-8(7)10)1-5(3-11)4-12/h1-2,13H

Standard InChI Key:  ZXWTVKBJLHVTGB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA395581

   2-[(4,5-dichloro-1H-pyrrol-2-yl)methylidene]propanedinitrile

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: 212.04

Molecular Weight (Monoisotopic): 210.9704

AlogP: 2.75

#Rotatable Bonds: 1

Polar Surface Area: 63.37

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.97

CX Basic pKa:

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.73

Np Likeness Score: -0.83

References

1. Ali A, Bliese M, Rasmussen JA, Sargent RM, Saubern S, Sawutz DG, Wilkie JS, Winkler DA, Winzenberg KN, Woodgate RC..  (2007)  Discovery of (Z)-2-phenyl-3-(1H-pyrrol-2-yl)acrylonitrile derivatives active against Haemonchus contortus and Ctenocephalides felis (cat flea).,  17  (4): [PMID:17150358] [10.1016/j.bmcl.2006.11.043]

Source

Source(1):

• Scientific Literature