Drug Information

Drug ID:  NPD3128
Drug Name:  Diquafosol Tetrasodium
Molecular Formula:  C18H26N4O23P4.4Na
Canonical SMILES:  O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(nc2=O)[O-])[O-])O)O)[O-])O[C@H]([C@@H]1O)n1ccc(nc1=O)[O-].[Na+].[Na+].[Na+].[Na+]
Standard InCHI:  InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1
Standard InCHIKey:  OWTGMPPCCUSXIP-FNXFGIETSA-J
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3128

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 0.9897 NPC329277
High Similarity 0.8866 NPC73765
High Similarity 0.8866 NPC283698
High Similarity 0.8763 NPC17892
High Similarity 0.8763 NPC36985
High Similarity 0.8557 NPC320249
High Similarity 0.8557 NPC322594
Intermediate Similarity 0.8454 NPC324390
Intermediate Similarity 0.8396 NPC149843
Intermediate Similarity 0.8396 NPC155087
Intermediate Similarity 0.8119 NPC317639
Intermediate Similarity 0.8041 NPC89051
Intermediate Similarity 0.8041 NPC43246
Intermediate Similarity 0.7843 NPC318166
Intermediate Similarity 0.7843 NPC324516
Intermediate Similarity 0.7732 NPC106780
Intermediate Similarity 0.7647 NPC327344
Intermediate Similarity 0.7642 NPC328914
Intermediate Similarity 0.7624 NPC315063
Intermediate Similarity 0.7619 NPC328779
Intermediate Similarity 0.7524 NPC120887
Intermediate Similarity 0.7429 NPC226769
Intermediate Similarity 0.7429 NPC280946
Intermediate Similarity 0.7429 NPC6166
Intermediate Similarity 0.7358 NPC90240
Intermediate Similarity 0.7355 NPC284651
Intermediate Similarity 0.7333 NPC329384
Intermediate Similarity 0.7255 NPC163352
Intermediate Similarity 0.7255 NPC210456
Intermediate Similarity 0.7228 NPC325723
Remote Similarity 0.6961 NPC112842
Remote Similarity 0.6961 NPC71339
Remote Similarity 0.6939 NPC329077
Remote Similarity 0.6792 NPC171116
Remote Similarity 0.6762 NPC190334
Remote Similarity 0.6762 NPC62927
Remote Similarity 0.6614 NPC315058
Remote Similarity 0.6535 NPC325902
Remote Similarity 0.6476 NPC229249
Remote Similarity 0.6462 NPC313962
Remote Similarity 0.6269 NPC318142
Remote Similarity 0.6091 NPC328806
Remote Similarity 0.6048 NPC478024
Remote Similarity 0.5981 NPC319753
Remote Similarity 0.598 NPC315806
Remote Similarity 0.5954 NPC325750
Remote Similarity 0.5893 NPC109188
Remote Similarity 0.5781 NPC313813
Remote Similarity 0.5621 NPC316244

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  785.96
ALogP  -7.9704
MLogP  0.03
XLogP  -8.32
HDA  27
HBD  6
Rotatable Bonds  24
TPSA  451.09
RO5 Violation  3