Natural Product: NPC318947

Natural Product ID:  NPC318947
Common Name:   Propane-1,2-Diamine
IUPAC Name:   propane-1,2-diamine
Synonyms:  
Molecular Formula:   C3H10N2
Standard InCHIKey:  AOHJOMMDDJHIJH-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
Canonical SMILES:  NCC(N)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 urine PMID[19309105]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 199.5 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1164.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16612.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 52.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29261.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 73500.8 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 NPC318947 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
0.7727 Intermediate Similarity NPC309715
0.7391 Intermediate Similarity NPC27869
0.7391 Intermediate Similarity NPC309330
0.7391 Intermediate Similarity NPC28081
0.68 Remote Similarity NPC306277
0.6538 Remote Similarity NPC125872
0.6538 Remote Similarity NPC83032
0.6429 Remote Similarity NPC8576
0.6154 Remote Similarity NPC119368
0.6129 Remote Similarity NPC145217
0.6129 Remote Similarity NPC84444
0.6 Remote Similarity NPC329501
0.5862 Remote Similarity NPC27675
0.5667 Remote Similarity NPC193536
0.5667 Remote Similarity NPC270175
0.5667 Remote Similarity NPC313882
0.5667 Remote Similarity NPC152949

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC318947 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
0.8095 Intermediate Similarity NPD7383 Phase 3
0.7391 Intermediate Similarity NPD8560 Clinical (unspecified phase)
0.6897 Remote Similarity NPD9040 Clinical (unspecified phase)
0.6897 Remote Similarity NPD9041 Approved
0.6897 Remote Similarity NPD9039 Approved
0.6667 Remote Similarity NPD8791 Clinical (unspecified phase)
0.6429 Remote Similarity NPD9012 Phase 2
0.6429 Remote Similarity NPD9013 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8221 Clinical (unspecified phase)
0.5862 Remote Similarity NPD9063 Approved
0.5862 Remote Similarity NPD9064 Approved
0.5667 Remote Similarity NPD9465 Approved
0.5667 Remote Similarity NPD8544 Approved
0.5625 Remote Similarity NPD1156 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   6567
ChEMBL   CHEMBL1319459
ZINC  

Physicochemical Properties

Molecular Weight:  74.08
ALogP:  -1.4873
MLogP:  1.57
XLogP:  -0.882
# 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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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs