Natural Product: NPC322649

Natural Product ID:  NPC322649
Common Name:   N-Butylformamide
IUPAC Name:   N-butylformamide
Synonyms:   N-Butyl-Formamide
Molecular Formula:   C5H11NO
Standard InCHIKey:  QQGNLKJAIVSNCO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)
Canonical SMILES:  CCCCN=CO
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
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[25518943]

  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 = 16000 nM 9572895
NPT1770 Individual Protein Alcohol dehydrogenase alpha chain Homo sapiens Ki = 7200 nM 9572895
NPT6070 Individual Protein Alcohol dehydrogenase beta chain Homo sapiens Ki = 11000 nM 9572895
NPT6071 Individual Protein Alcohol dehydrogenase gamma chain Homo sapiens Ki = 100000 nM 9572895
NPT6072 Individual Protein Alcohol dehydrogenase class II Homo sapiens Ki = 110000 nM 9572895
NPT6073 Individual Protein Alcohol dehydrogenase class IV Homo sapiens Ki = 30000 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 NPC322649 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
0.75 Intermediate Similarity NPC324539
0.68 Remote Similarity NPC8249
0.6667 Remote Similarity NPC328698
0.6452 Remote Similarity NPC136014
0.6429 Remote Similarity NPC245814
0.6071 Remote Similarity NPC318463
0.6061 Remote Similarity NPC325909
0.6 Remote Similarity NPC106203
0.5758 Remote Similarity NPC51659
0.5714 Remote Similarity NPC145895
0.5714 Remote Similarity NPC51917
0.5667 Remote Similarity NPC133836

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC322649 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
0.6452 Remote Similarity NPD8817 Phase 3
0.6452 Remote Similarity NPD9262 Approved
0.6452 Remote Similarity NPD8821 Approved
0.6452 Remote Similarity NPD110 Approved
0.6452 Remote Similarity NPD8820 Approved
0.6452 Remote Similarity NPD8818 Approved
0.6452 Remote Similarity NPD8819 Approved
0.6061 Remote Similarity NPD8613 Approved
0.5758 Remote Similarity NPD9060 Approved

Structure

External Identifiers

PubChem CID   13376
ChEMBL   CHEMBL45466
ZINC  

Physicochemical Properties

Molecular Weight:  101.08
ALogP:  -0.8878
MLogP:  1.79
XLogP:  1.242
# Rotatable Bonds:  5
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  7

Download Data

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Similar NPs/Drugs