Natural Product: NPC328698

Natural Product ID:  NPC328698
Common Name:   N-(4-Aminobutyl)Acetamide
IUPAC Name:   N-(4-aminobutyl)acetamide
Synonyms:  
Molecular Formula:   C6H14N2O
Standard InCHIKey:  KLZGKIDSEJWEDW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
Canonical SMILES:  NCCCCN=C(O)C
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 saliva PMID[22308371]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[3757213]
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
NPT2 Others Unspecified Ki = 800000 nM 1619617
NPT5093 Individual Protein Polyamine oxidase Homo sapiens Ki = 800000 nM 2709384

  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 NPC328698 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
0.8108 Intermediate Similarity NPC321202
0.7895 Intermediate Similarity NPC319114
0.6842 Remote Similarity NPC69179
0.6744 Remote Similarity NPC297220
0.6667 Remote Similarity NPC318463
0.6667 Remote Similarity NPC322649
0.6471 Remote Similarity NPC254685
0.641 Remote Similarity NPC25237
0.6333 Remote Similarity NPC27869
0.6333 Remote Similarity NPC28081
0.6333 Remote Similarity NPC309330
0.6333 Remote Similarity NPC85447
0.6216 Remote Similarity NPC145895
0.6111 Remote Similarity NPC141902
0.6 Remote Similarity NPC150560
0.5957 Remote Similarity NPC328378
0.5946 Remote Similarity NPC95174
0.5946 Remote Similarity NPC145217
0.5946 Remote Similarity NPC84444
0.5938 Remote Similarity NPC306277
0.5882 Remote Similarity NPC38463
0.5854 Remote Similarity NPC111686
0.5833 Remote Similarity NPC319175
0.58 Remote Similarity NPC316889
0.58 Remote Similarity NPC321118
0.5789 Remote Similarity NPC260324
0.5758 Remote Similarity NPC125872
0.5758 Remote Similarity NPC83032
0.5714 Remote Similarity NPC61558
0.5714 Remote Similarity NPC290188
0.5714 Remote Similarity NPC327250
0.5682 Remote Similarity NPC27836
0.566 Remote Similarity NPC189301
0.566 Remote Similarity NPC176164
0.5641 Remote Similarity NPC328729
0.5625 Remote Similarity NPC165568
0.56 Remote Similarity NPC329495

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC328698 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
0.8125 Intermediate Similarity NPD8613 Approved
0.7436 Intermediate Similarity NPD9227 Discontinued
0.6512 Remote Similarity NPD397 Phase 2
0.6471 Remote Similarity NPD8622 Discontinued
0.6333 Remote Similarity NPD8560 Clinical (unspecified phase)
0.6111 Remote Similarity NPD8794 Clinical (unspecified phase)
0.587 Remote Similarity NPD379 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8815 Suspended
0.5682 Remote Similarity NPD8607 Phase 3
0.566 Remote Similarity NPD9433 Approved
0.5641 Remote Similarity NPD8556 Phase 3

Structure

External Identifiers

PubChem CID   122356
ChEMBL   CHEMBL81241
ZINC  

Physicochemical Properties

Molecular Weight:  130.11
ALogP:  -1.5986
MLogP:  1.79
XLogP:  0.068
# Rotatable Bonds:  7
Polar Surface Area:  58.61
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  9

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs