Drug Information

Drug ID:  NPD1332
Drug Name:  
Molecular Formula:  C14H17N5
Canonical SMILES:  CN(CCc1c[nH]c2c1cc(cc2)n1cnnc1)C
Standard InCHI:  "InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3"
Standard InCHIKey:  IGNXHSPBUUSUHB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1332

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.5273 NPC73767
Remote Similarity 0.5273 NPC599801
Remote Similarity 0.5263 NPC34844

Drug Structure

External Identifiers

TTD   DNC003697
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9881526
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  255.15
ALogP  0.0778
MLogP  2.45
XLogP  1.804
HDA  5
HBD  1
Rotatable Bonds  6
TPSA  49.22
RO5 Violation  0