rac-3-(2-Chloro-4-methylphenyl)butanenitrile

ID: ALA4516274

Chembl Id: CHEMBL4516274

PubChem CID: 138683297

Max Phase: Preclinical

Molecular Formula: C11H12ClN

Molecular Weight: 193.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(C)CC#N)c(Cl)c1

Standard InChI:  InChI=1S/C11H12ClN/c1-8-3-4-10(11(12)7-8)9(2)5-6-13/h3-4,7,9H,5H2,1-2H3

Standard InChI Key:  ZGVKAORKNFVPFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4516274

   ---

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: 193.68

Molecular Weight (Monoisotopic): 193.0658

AlogP: 3.67

#Rotatable Bonds: 2

Polar Surface Area: 23.79

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: -1.26

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]

2. Simeone X, Ernst M, Seidel T, Heider J, Enz D, Monticelli S, Vogel FD, Koniuszewski F, Langer T, Scholze P, Pace V, Miele M..  (2022)  Novel alpha6 preferring GABA-A receptor ligands based on loreclezole.,  244  [PMID:36279694] [10.1016/j.ejmech.2022.114780]

Source

Source(1):

• Scientific Literature