Drug Information

Drug ID:  NPD9468
Drug Name:  
Molecular Formula:  C8H5BrN2O7
Canonical SMILES:  OC(=O)c1c(N(=O)=O)c(O)c(c(c1N(=O)=O)Br)C
Standard InCHI:  InChI=1S/C8H5BrN2O7/c1-2-4(9)5(10(15)16)3(8(13)14)6(7(2)12)11(17)18/h12H,1H3,(H,13,14)
Standard InCHIKey:  GIZRPXSAIKOADF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9468

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 0.6821 NPC43218
Remote Similarity 0.6503 NPC241392
Remote Similarity 0.6493 NPC477825
Remote Similarity 0.6402 NPC477827
Remote Similarity 0.6402 NPC477826
Remote Similarity 0.6359 NPC41488
Remote Similarity 0.6348 NPC159722
Remote Similarity 0.629 NPC40209
Remote Similarity 0.6284 NPC477828
Remote Similarity 0.6216 NPC315829
Remote Similarity 0.6188 NPC181526
Remote Similarity 0.6054 NPC323798
Remote Similarity 0.6011 NPC314252
Remote Similarity 0.599 NPC98416
Remote Similarity 0.5989 NPC316574
Remote Similarity 0.593 NPC321869
Remote Similarity 0.592 NPC8467
Remote Similarity 0.5896 NPC316282
Remote Similarity 0.5893 NPC174576
Remote Similarity 0.5867 NPC475983
Remote Similarity 0.5862 NPC474815
Remote Similarity 0.58 NPC471778
Remote Similarity 0.5787 NPC314278
Remote Similarity 0.5771 NPC112336
Remote Similarity 0.5771 NPC474814
Remote Similarity 0.5748 NPC470021
Remote Similarity 0.5714 NPC130931
Remote Similarity 0.5707 NPC317872
Remote Similarity 0.5676 NPC171882
Remote Similarity 0.5676 NPC121510
Remote Similarity 0.5676 NPC85661
Remote Similarity 0.567 NPC91234
Remote Similarity 0.5631 NPC46679
Remote Similarity 0.5628 NPC199737
Remote Similarity 0.5619 NPC288854
Remote Similarity 0.5618 NPC2982
Remote Similarity 0.5615 NPC315224

Drug Structure

External Identifiers

TTD   DCL000291
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4424075
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  319.93
ALogP  2.1509
MLogP  1.24
XLogP  2.248
HDA  2
HBD  2
Rotatable Bonds  9
TPSA  143.81
RO5 Violation  0