Natural Product: NPC309715

Natural Product ID:  NPC309715
Common Name:   Propane-1,3-Diamine
IUPAC Name:   propane-1,3-diamine
Synonyms:   Propane-1,3-Diamine
Molecular Formula:   C3H10N2
Standard InCHIKey:  XFNJVJPLKCPIBV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
Canonical SMILES:  NCCCN
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
NPO2316 Cyanidium caldarium Species Cyanidiaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[3757213]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[17668437]
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
NPT1886 Cell Line J774 Mus musculus Activity = 100 % 19648006
NPT1886 Cell Line J774 Mus musculus Activity = 94 % 19648006
NPT1886 Cell Line J774 Mus musculus Activity = 89 % 19648006

  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 NPC309715 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
0.85 High Similarity NPC309330
0.85 High Similarity NPC28081
0.7727 Intermediate Similarity NPC306277
0.7727 Intermediate Similarity NPC318947
0.7619 Intermediate Similarity NPC27869
0.72 Intermediate Similarity NPC27675
0.6923 Remote Similarity NPC193536
0.6667 Remote Similarity NPC125872
0.6667 Remote Similarity NPC83032
0.6429 Remote Similarity NPC95589
0.6296 Remote Similarity NPC152949
0.625 Remote Similarity NPC119368
0.6207 Remote Similarity NPC320889
0.5926 Remote Similarity NPC8576
0.5833 Remote Similarity NPC326253
0.5714 Remote Similarity NPC270175
0.5714 Remote Similarity NPC232311
0.5714 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 NPC309715 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
0.85 High Similarity NPD8560 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD7383 Phase 3
0.6957 Remote Similarity NPD8221 Clinical (unspecified phase)
0.6429 Remote Similarity NPD401 Approved
0.6207 Remote Similarity NPD1156 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8791 Clinical (unspecified phase)
0.6 Remote Similarity NPD2276 Clinical (unspecified phase)
0.5926 Remote Similarity NPD9063 Approved
0.5926 Remote Similarity NPD9013 Clinical (unspecified phase)
0.5926 Remote Similarity NPD9064 Approved
0.5926 Remote Similarity NPD9012 Phase 2
0.5862 Remote Similarity NPD9040 Clinical (unspecified phase)
0.5862 Remote Similarity NPD9039 Approved
0.5862 Remote Similarity NPD9041 Approved
0.5833 Remote Similarity NPD7382 Approved
0.5833 Remote Similarity NPD7381 Approved
0.5714 Remote Similarity NPD9465 Approved
0.5714 Remote Similarity NPD8544 Approved
0.5667 Remote Similarity NPD8948 Approved

Structure

External Identifiers

PubChem CID   428
ChEMBL   CHEMBL174324
ZINC  

Physicochemical Properties

Molecular Weight:  74.08
ALogP:  -1.7646
MLogP:  1.57
XLogP:  -0.984
# Rotatable Bonds:  4
Polar Surface Area:  52.04
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  5

Download Data

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Biological Activities  
Similar NPs/Drugs