Drug Information

Drug ID:  NPD9529
Drug Name:  Raluridine
Molecular Formula:  C9H10ClFN2O4
Canonical SMILES:  OC[C@H]1O[C@H](C[C@@H]1F)n1cc(Cl)c(nc1=O)O
Standard InCHI:  "InChI=1S/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/t5-,6+,7+/m0/s1"
Standard InCHIKey:  WKVDSZYIGHLONN-RRKCRQDMSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9529

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 0.6792 NPC478862
Remote Similarity 0.5286 NPC42983

Drug Structure

External Identifiers

TTD   DIB004814
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  264.03
ALogP  -0.9084
MLogP  1.57
XLogP  0.141
HDA  6
HBD  2
Rotatable Bonds  6
TPSA  82.36
RO5 Violation  0