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 |
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.
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 |
TTD   | DIB007661 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
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 |