Natural Product: NPC27869

Natural Product ID:  NPC27869
Common Name:   Butylamine
IUPAC Name:   butan-1-amine
Synonyms:   1-Aminobutane; NBA
Molecular Formula:   C4H11N
Standard InCHIKey:  HQABUPZFAYXKJW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
Canonical SMILES:  CCCCN
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 Faeces PMID[19573517]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT633 Organism Leishmania donovani Leishmania donovani EC50 = 400000 nM 17116678
NPT633 Organism Leishmania donovani Leishmania donovani EC50 = 2100000 nM 17116678
NPT633 Organism Leishmania donovani Leishmania donovani EC50 = 3300000 nM 17116678
NPT633 Organism Leishmania donovani Leishmania donovani EC50 = 200000 nM 17116678
NPT633 Organism Leishmania donovani Leishmania donovani EC50 = 2000000 nM 17116678
NPT633 Organism Leishmania donovani Leishmania donovani EC50 > 10000000 nM 17116678
NPT2 Others Unspecified Potency 206.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 259.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 724.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29106.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 36324.6 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 11587.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 32374.3 nM PubChem BioAssay data set

  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 NPC27869 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
0.9 High Similarity NPC28081
0.9 High Similarity NPC309330
0.8636 High Similarity NPC83032
0.8636 High Similarity NPC125872
0.8182 Intermediate Similarity NPC306277
0.7619 Intermediate Similarity NPC309715
0.7391 Intermediate Similarity NPC119368
0.7391 Intermediate Similarity NPC318947
0.7308 Intermediate Similarity NPC313882
0.7308 Intermediate Similarity NPC270175
0.6923 Remote Similarity NPC8576
0.6667 Remote Similarity NPC152949
0.6667 Remote Similarity NPC232311
0.6667 Remote Similarity NPC193536
0.6333 Remote Similarity NPC328698
0.6296 Remote Similarity NPC27675
0.6207 Remote Similarity NPC95589
0.6207 Remote Similarity NPC21157
0.6 Remote Similarity NPC320889
0.6 Remote Similarity NPC245814
0.5833 Remote Similarity NPC329501
0.5758 Remote Similarity NPC203203
0.5667 Remote Similarity NPC141902
0.56 Remote Similarity NPC326253

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC27869 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
0.9 High Similarity NPD8560 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD8791 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7383 Phase 3
0.6923 Remote Similarity NPD9012 Phase 2
0.6923 Remote Similarity NPD9013 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8221 Clinical (unspecified phase)
0.6207 Remote Similarity NPD9040 Clinical (unspecified phase)
0.6207 Remote Similarity NPD401 Approved
0.6207 Remote Similarity NPD9039 Approved
0.6207 Remote Similarity NPD9041 Approved
0.6 Remote Similarity NPD1156 Clinical (unspecified phase)
0.6 Remote Similarity NPD8948 Approved
0.5909 Remote Similarity NPD8816 Approved
0.5806 Remote Similarity NPD2276 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9064 Approved
0.5714 Remote Similarity NPD9063 Approved
0.56 Remote Similarity NPD7381 Approved
0.56 Remote Similarity NPD7382 Approved

Structure

External Identifiers

PubChem CID   8007
ChEMBL   CHEMBL13968
ZINC  

Physicochemical Properties

Molecular Weight:  73.09
ALogP:  -1.263
MLogP:  1.79
XLogP:  0.784
# Rotatable Bonds:  4
Polar Surface Area:  26.02
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

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Biological Activities  
Similar NPs/Drugs