3-(2-Chloro-4-methylphenyl)-2-butenenitrile

ID: ALA4540194

Chembl Id: CHEMBL4540194

PubChem CID: 141701413

Max Phase: Preclinical

Molecular Formula: C11H10ClN

Molecular Weight: 191.66

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H10ClN/c1-8-3-4-10(11(12)7-8)9(2)5-6-13/h3-5,7H,1-2H3

Standard InChI Key:  QIBPVNPRJKCOFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4540194

   ---

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: 191.66

Molecular Weight (Monoisotopic): 191.0502

AlogP: 3.58

#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: 3.78

CX LogD: 3.78

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.62

Np Likeness Score: -1.02

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