Natural Product: NPC119368

Natural Product ID:  NPC119368
Common Name:   Diethylamine
IUPAC Name:   N-ethylethanamine
Synonyms:   Diethyl-Amine; Diethylamine
Molecular Formula:   C4H11N
Standard InCHIKey:  HPNMFZURTQLUMO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
Canonical SMILES:  CCNCC
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
NPO29578 Crataegi folium NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 7.9 nM PubChem BioAssay data set
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency 66824.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 71951.2 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 NPC119368 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
0.8077 Intermediate Similarity NPC270175
0.7692 Intermediate Similarity NPC27675
0.7407 Intermediate Similarity NPC232311
0.7407 Intermediate Similarity NPC193536
0.7407 Intermediate Similarity NPC152949
0.7391 Intermediate Similarity NPC27869
0.6897 Remote Similarity NPC21157
0.6897 Remote Similarity NPC95589
0.6667 Remote Similarity NPC28081
0.6667 Remote Similarity NPC309330
0.6667 Remote Similarity NPC320889
0.6667 Remote Similarity NPC258096
0.6538 Remote Similarity NPC125872
0.6538 Remote Similarity NPC83032
0.6364 Remote Similarity NPC203203
0.625 Remote Similarity NPC309715
0.625 Remote Similarity NPC328729
0.619 Remote Similarity NPC226340
0.6154 Remote Similarity NPC306277
0.6154 Remote Similarity NPC318947
0.6 Remote Similarity NPC329501
0.6 Remote Similarity NPC473035
0.5882 Remote Similarity NPC74599
0.5833 Remote Similarity NPC167301
0.5714 Remote Similarity NPC263968
0.5676 Remote Similarity NPC321202
0.5667 Remote Similarity NPC313882

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC119368 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
0.7692 Intermediate Similarity NPD9063 Approved
0.7692 Intermediate Similarity NPD9064 Approved
0.7407 Intermediate Similarity NPD8544 Approved
0.7407 Intermediate Similarity NPD9465 Approved
0.7241 Intermediate Similarity NPD1156 Clinical (unspecified phase)
0.6897 Remote Similarity NPD401 Approved
0.6818 Remote Similarity NPD8816 Approved
0.6667 Remote Similarity NPD8560 Clinical (unspecified phase)
0.6522 Remote Similarity NPD7383 Phase 3
0.625 Remote Similarity NPD8556 Phase 3
0.6 Remote Similarity NPD2707 Clinical (unspecified phase)
0.5938 Remote Similarity NPD2276 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9059 Approved
0.5676 Remote Similarity NPD2273 Clinical (unspecified phase)
0.5676 Remote Similarity NPD1463 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   8021
ChEMBL   CHEMBL1189
ZINC  

Physicochemical Properties

Molecular Weight:  73.09
ALogP:  0.285
MLogP:  1.79
XLogP:  0.67
# Rotatable Bonds:  4
Polar Surface Area:  12.03
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs