Natural Product: NPC324539

Natural Product ID:  NPC324539
Common Name:   Cyclohexylformamide
IUPAC Name:   N-cyclohexylformamide
Synonyms:   N-Cyclohexyl-Formamide
Molecular Formula:   C7H13NO
Standard InCHIKey:  SWGXDLRCJNEEGZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
Canonical SMILES:  OC=NC1CCCCC1
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1347 Protein Family Alcohol dehydrogenase Equus caballus Ki = 8700 nM 9572895
NPT1770 Individual Protein Alcohol dehydrogenase alpha chain Homo sapiens Ki = 2300 nM 9572895
NPT6070 Individual Protein Alcohol dehydrogenase beta chain Homo sapiens Ki = 3400 nM 9572895
NPT6071 Individual Protein Alcohol dehydrogenase gamma chain Homo sapiens Ki = 5200 nM 9572895
NPT6072 Individual Protein Alcohol dehydrogenase class II Homo sapiens Ki = 84000 nM 9572895
NPT6073 Individual Protein Alcohol dehydrogenase class IV Homo sapiens Ki = 380000 nM 9572895

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC324539 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8125 Intermediate Similarity NPC51659
0.75 Intermediate Similarity NPC322649
0.6 Remote Similarity NPC8576
0.5854 Remote Similarity NPC150560
0.5714 Remote Similarity NPC111686
0.5714 Remote Similarity NPC110136
0.561 Remote Similarity NPC251559

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC324539 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6 Remote Similarity NPD9012 Phase 2
0.6 Remote Similarity NPD9013 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   13017
ChEMBL   CHEMBL46778
ZINC  

Physicochemical Properties

Molecular Weight:  127.10
ALogP:  -1.753
MLogP:  2.01
XLogP:  1.786
# Rotatable Bonds:  2
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  9

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