Drug Information

Drug ID:  NPD9109
Drug Name:  TAN-950A
Molecular Formula:  C6H8N2O4
Canonical SMILES:  OC(=O)[C@H](Cc1c[nH]oc1=O)N
Standard InCHI:  InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1
Standard InCHIKey:  LVNJBTYSYFSYFG-BYPYZUCNSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9109

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 0.8529 NPC50047
Intermediate Similarity 0.7692 NPC314680
Remote Similarity 0.6866 NPC137958
Remote Similarity 0.6866 NPC273330
Remote Similarity 0.65 NPC133700
Remote Similarity 0.6479 NPC2801
Remote Similarity 0.641 NPC118524
Remote Similarity 0.6267 NPC143722
Remote Similarity 0.6222 NPC69374
Remote Similarity 0.6222 NPC90476
Remote Similarity 0.6203 NPC314221
Remote Similarity 0.6203 NPC60424
Remote Similarity 0.6197 NPC197087
Remote Similarity 0.6197 NPC190184
Remote Similarity 0.6164 NPC325985
Remote Similarity 0.5946 NPC38463
Remote Similarity 0.5921 NPC321536
Remote Similarity 0.5882 NPC118459
Remote Similarity 0.5882 NPC327698
Remote Similarity 0.5882 NPC329263
Remote Similarity 0.5875 NPC325534
Remote Similarity 0.5857 NPC140872
Remote Similarity 0.5857 NPC93081
Remote Similarity 0.5823 NPC88898
Remote Similarity 0.5823 NPC106216
Remote Similarity 0.5811 NPC322573
Remote Similarity 0.5806 NPC202056
Remote Similarity 0.5802 NPC188231
Remote Similarity 0.5802 NPC222327
Remote Similarity 0.5775 NPC324825
Remote Similarity 0.5775 NPC226027
Remote Similarity 0.5775 NPC162620
Remote Similarity 0.5775 NPC245027
Remote Similarity 0.5775 NPC62045
Remote Similarity 0.5775 NPC84636
Remote Similarity 0.5775 NPC316231
Remote Similarity 0.5775 NPC43204
Remote Similarity 0.5775 NPC174246
Remote Similarity 0.5775 NPC112890
Remote Similarity 0.5753 NPC263065
Remote Similarity 0.5753 NPC189178
Remote Similarity 0.5657 NPC40663
Remote Similarity 0.5641 NPC68974
Remote Similarity 0.5625 NPC289691
Remote Similarity 0.5616 NPC19576
Remote Similarity 0.5616 NPC29950

Drug Structure

External Identifiers

TTD   DIB000206
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  172.05
ALogP  -1.8447
MLogP  1.46
XLogP  -3.048
HDA  4
HBD  3
Rotatable Bonds  5
TPSA  101.65
RO5 Violation  0