[1-(2,4-Dichlorophenyl)ethylidene]malononitrile

ID: ALA4560044

Chembl Id: CHEMBL4560044

PubChem CID: 130557331

Max Phase: Preclinical

Molecular Formula: C11H6Cl2N2

Molecular Weight: 237.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=C(C#N)C#N)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C11H6Cl2N2/c1-7(8(5-14)6-15)10-3-2-9(12)4-11(10)13/h2-4H,1H3

Standard InChI Key:  RWPPWZBSTCNQJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4560044

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 3.81

#Rotatable Bonds: 1

Polar Surface Area: 47.58

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: -0.89

References

1. Stadler M, Monticelli S, Seidel T, Luger D, Salzer I, Boehm S, Holzer W, Schwarzer C, Urban E, Khom S, Langer T, Pace V, Hering S..  (2018)  Design, Synthesis, and Pharmacological Evaluation of Novel β2/3 Subunit-Selective γ-Aminobutyric Acid Type A (GABA_A) Receptor Modulators.,  62  (1): [PMID:30289721] [10.1021/acs.jmedchem.8b00859]

Source

Source(1):

• Scientific Literature