(2E)-2-Cyano-3-(2,4-dichlorophenyl)-2-butenamide

ID: ALA4541411

Chembl Id: CHEMBL4541411

PubChem CID: 138683291

Max Phase: Preclinical

Molecular Formula: C11H8Cl2N2O

Molecular Weight: 255.10

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H8Cl2N2O/c1-6(9(5-14)11(15)16)8-3-2-7(12)4-10(8)13/h2-4H,1H3,(H2,15,16)/b9-6+

Standard InChI Key:  MJNZHUHCIXDTLG-RMKNXTFCSA-N

Alternative Forms

1. Parent:

   

   ALA4541411

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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: 255.10

Molecular Weight (Monoisotopic): 254.0014

AlogP: 2.78

#Rotatable Bonds: 2

Polar Surface Area: 66.88

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -1.29

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