Drug Information

Drug ID:  NPD3285
Drug Name:  Ro-25-6833
Molecular Formula:  C19H17F3N6O6S2
Canonical SMILES:  O/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/1CCN(C1=O)CC(F)(F)F)O
Standard InCHI:  InChI=1S/C19H17F3N6O6S2/c20-19(21,22)6-27-2-1-7(14(27)30)3-8-4-35-16-11(15(31)28(16)12(8)17(32)33)25-13(29)10(26-34)9-5-36-18(23)24-9/h3,5,11,16,34H,1-2,4,6H2,(H2,23,24)(H,25,29)(H,32,33)/b7-3+,26-10-/t11-,16-/m1/s1
Standard InCHIKey:  NOAJGZYUGGBORE-SUVYSZLLSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3285

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 0.6136 NPC144780
Remote Similarity 0.6078 NPC476158
Remote Similarity 0.5862 NPC288109
Remote Similarity 0.5723 NPC13470

Drug Structure

External Identifiers

TTD   DIB007661
DrugBank  
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PubChem CID  
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Drug Properties

Molecular Weight  546.06
ALogP  0.3713
MLogP  1.68
XLogP  1.74
HDA  10
HBD  5
Rotatable Bonds  13
TPSA  229.58
RO5 Violation  0