Drug Information

Drug ID:  NPD9412
Drug Name:  RB-6145
Molecular Formula:  C8H13BrN4O3
Canonical SMILES:  BrCCNCC(Cn1ccnc1N(=O)=O)O
Standard InCHI:  InChI=1S/C8H13BrN4O3/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16/h3-4,7,10,14H,1-2,5-6H2
Standard InCHIKey:  TYHFGYCQFVYKHS-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9412

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
Intermediate Similarity 0.7798 NPC332382
Intermediate Similarity 0.717 NPC190949
Remote Similarity 0.6509 NPC237936
Remote Similarity 0.6349 NPC327613
Remote Similarity 0.6116 NPC326248
Remote Similarity 0.6116 NPC187191
Remote Similarity 0.6029 NPC180462
Remote Similarity 0.5969 NPC313547
Remote Similarity 0.5966 NPC9639
Remote Similarity 0.5935 NPC273327
Remote Similarity 0.592 NPC155498
Remote Similarity 0.5887 NPC111132
Remote Similarity 0.5865 NPC327579
Remote Similarity 0.5855 NPC473646
Remote Similarity 0.5802 NPC63433
Remote Similarity 0.5685 NPC210947
Remote Similarity 0.5625 NPC126634

Drug Structure

External Identifiers

TTD   DIB011917
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  292.02
ALogP  0.6774
MLogP  1.46
XLogP  0.554
HDA  4
HBD  2
Rotatable Bonds  10
TPSA  93.22
RO5 Violation  0