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 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
High Similarity 0.8537 NPC106780
Intermediate Similarity 0.8434 NPC71339
Intermediate Similarity 0.8434 NPC112842
Intermediate Similarity 0.8235 NPC89051
Intermediate Similarity 0.8235 NPC43246
Intermediate Similarity 0.814 NPC210456
Intermediate Similarity 0.814 NPC163352
Intermediate Similarity 0.7955 NPC171116
Intermediate Similarity 0.7865 NPC324390
Intermediate Similarity 0.7778 NPC320249
Intermediate Similarity 0.7778 NPC327344
Intermediate Similarity 0.7778 NPC322594
Intermediate Similarity 0.7609 NPC324516
Intermediate Similarity 0.7609 NPC36985
Intermediate Similarity 0.7609 NPC318166
Intermediate Similarity 0.7609 NPC17892
Intermediate Similarity 0.7556 NPC315063
Intermediate Similarity 0.7527 NPC73765
Intermediate Similarity 0.7527 NPC283698
Intermediate Similarity 0.7527 NPC317639
Intermediate Similarity 0.7381 NPC329077
Intermediate Similarity 0.7294 NPC325902
Remote Similarity 0.6813 NPC229249
Remote Similarity 0.6796 NPC329277
Remote Similarity 0.6778 NPC319753
Remote Similarity 0.6739 NPC325723
Remote Similarity 0.6667 NPC149843
Remote Similarity 0.6667 NPC155087
Remote Similarity 0.6596 NPC190334
Remote Similarity 0.6596 NPC62927
Remote Similarity 0.6526 NPC328806
Remote Similarity 0.625 NPC315806
Remote Similarity 0.62 NPC329384
Remote Similarity 0.6139 NPC6166
Remote Similarity 0.6139 NPC226769
Remote Similarity 0.6139 NPC280946
Remote Similarity 0.6078 NPC90240
Remote Similarity 0.6078 NPC120887
Remote Similarity 0.6019 NPC328779
Remote Similarity 0.5905 NPC328914
Remote Similarity 0.5841 NPC478024
Remote Similarity 0.5833 NPC284651
Remote Similarity 0.58 NPC109188
Remote Similarity 0.5785 NPC315058
Remote Similarity 0.575 NPC325750
Remote Similarity 0.5645 NPC313962

Drug Structure

External Identifiers

TTD   DIB004814
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
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