Drug Information

Drug ID:  NPD9534
Drug Name:  Dexelvucitabine
Molecular Formula:  C9H10FN3O3
Canonical SMILES:  Oc1nc(=N)c(cn1[C@@H]1O[C@@H](C=C1)CO)F
Standard InCHI:  InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m0/s1
Standard InCHIKey:  HSBKFSPNDWWPSL-CAHLUQPWSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9534

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6744 NPC469972
Remote Similarity 0.6703 NPC229249
Remote Similarity 0.6489 NPC190334
Remote Similarity 0.6489 NPC62927
Remote Similarity 0.625 NPC328806
Remote Similarity 0.61 NPC329384
Remote Similarity 0.604 NPC6166
Remote Similarity 0.604 NPC280946
Remote Similarity 0.604 NPC226769
Remote Similarity 0.6034 NPC245534
Remote Similarity 0.598 NPC90240
Remote Similarity 0.598 NPC120887
Remote Similarity 0.5922 NPC328779
Remote Similarity 0.581 NPC328914

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  227.07
ALogP  -0.8826
MLogP  1.68
XLogP  0.728
HDA  6
HBD  3
Rotatable Bonds  5
TPSA  89.14
RO5 Violation  0