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

Drug Structure

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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