N-(3,4-dichlorophenyl)cyclohexanecarboxamide

ID: ALA557686

Chembl Id: CHEMBL557686

Cas Number: 15907-85-4

PubChem CID: 140002

Max Phase: Preclinical

Molecular Formula: C13H15Cl2NO

Molecular Weight: 272.18

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-(3,4-Dichlorophenyl)Cyclohexanecarboxamide | 3',4'-Dichlorocyclohexanecarboxanilide|15907-85-4|N-(3,4-Dichlorophenyl)cyclohexanecarboxamide|CHEMBL557686|Cyclohexanecarboxamide, N-(3,4-dichlorophenyl)-|3,4-dichlorocyclohexanecarboxanilide|MLS002152976|SCHEMBL2239611|DTXSID50166564|QNLPPYRKEBGGHV-UHFFFAOYSA-N|HMS2220H23|HMS3345F01|BDBM50293730|MFCD00043474|AKOS002960599|3',4'-Dichlorocyclohexane carboxanilide|NCGC00247360-01|SMR001229038|FT-0614248|VU0000051-1|N-(3,4-Dichlorophenyl)cyclohexanecaShow More⌵

Canonical SMILES:  O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCCC1

Standard InChI:  InChI=1S/C13H15Cl2NO/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17)

Standard InChI Key:  QNLPPYRKEBGGHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA557686

   3',4'-Dichlorocyclohexanecarboxanilide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.18

Molecular Weight (Monoisotopic): 271.0531

AlogP: 4.51

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.73

CX Basic pKa: ┄

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -1.90

References

1. Engers DW, Niswender CM, Weaver CD, Jadhav S, Menon UN, Zamorano R, Conn PJ, Lindsley CW, Hopkins CR..  (2009)  Synthesis and evaluation of a series of heterobiarylamides that are centrally penetrant metabotropic glutamate receptor 4 (mGluR4) positive allosteric modulators (PAMs).,  52  (14): [PMID:19469556] [10.1021/jm9005065]

2. Dornbush PJ, Cho C, Chang ES, Xu L, Russu WA, Wrischnik LA, Land KM..  (2010)  Preliminary studies of 3,4-dichloroaniline amides as antiparasitic agents: structure-activity analysis of a compound library in vitro against Trichomonas vaginalis.,  20  (17): [PMID:20667728] [10.1016/j.bmcl.2010.06.133]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays