(2Z)-3-(2,4-Dichlorophenyl)but-2-enenitrile

ID: ALA4587325

Chembl Id: CHEMBL4587325

PubChem CID: 61701518

Max Phase: Preclinical

Molecular Formula: C10H7Cl2N

Molecular Weight: 212.08

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H7Cl2N/c1-7(4-5-13)9-3-2-8(11)6-10(9)12/h2-4,6H,1H3/b7-4-

Standard InChI Key:  UNHBZLNCSUCMET-DAXSKMNVSA-N

Alternative Forms

1. Parent:

   

   ALA4587325

   (Z)-3-(2,4-dichlorophenyl)but-2-enenitrile

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: 212.08

Molecular Weight (Monoisotopic): 210.9956

AlogP: 3.92

#Rotatable Bonds: 1

Polar Surface Area: 23.79

Molecular Species:

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.65

Np Likeness Score: -1.01

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