Drug ID:   | NPD4444 |
Drug Name:   | Ro-48-8391 |
Molecular Formula:   | C21H22N6O6S2 |
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)CC1CC1)O |
Standard InCHI:   | InChI=1S/C21H22N6O6S2/c22-21-23-12(8-35-21)13(25-33)16(28)24-14-18(30)27-15(20(31)32)11(7-34-19(14)27)5-10-3-4-26(17(10)29)6-9-1-2-9/h5,8-9,14,19,33H,1-4,6-7H2,(H2,22,23)(H,24,28)(H,31,32)/b10-5+,25-13-/t14-,19-/m1/s1 |
Standard InCHIKey:   | YDGUXSVPYIZSIX-QATJFZJMSA-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 | 0.6183 | NPC144780 |
Remote Similarity | 0.6118 | NPC476158 |
Remote Similarity | 0.5903 | NPC288109 |
Remote Similarity | 0.5758 | NPC13470 |
Remote Similarity | 0.5734 | NPC59249 |
TTD   | DIB012649 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 518.10 |
ALogP   | -0.5217 |
MLogP   | 2.23 |
XLogP   | 1.053 |
HDA   | 10 |
HBD   | 5 |
Rotatable Bonds   | 10 |
TPSA   | 229.58 |
RO5 Violation   | 0 |