Natural Product: NPC85098

Natural Product ID:  NPC85098
Common Name:   2-Nitroguanidine
IUPAC Name:   2-nitroguanidine
Synonyms:  
Molecular Formula:   CH4N4O2
Standard InCHIKey:  IDCPFAYURAQKDZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)
Canonical SMILES:  NC(=N)NN(=O)=O
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
NPO29693 Rhinoceros unicornis Species Rhinocerotidae Eukaryota TCMID*
NPO29636 Rhinoceros sondaicus Species Rhinocerotidae Eukaryota TCMID*
NPO20831 Rhinoceros sumatrensis Species Rhinocerotidae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 95295 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 42964.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 53588.3 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 NPC85098 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
NPC

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC85098 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
0.6667 Remote Similarity NPD9767 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9766 Phase 1

Structure

External Identifiers

PubChem CID   11174
ChEMBL   CHEMBL3187135
ZINC  

Physicochemical Properties

Molecular Weight:  104.03
ALogP:  0.1906
MLogP:  0.91
XLogP:  0.387
# Rotatable Bonds:  4
Polar Surface Area:  105.04
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  7

Download Data

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