Drug ID:   | NPD500 |
Drug Name:   | A-79296 |
Molecular Formula:   | C11H13BrN2O5 |
Canonical SMILES:   | Br/C=C/c1cn(c(=O)nc1O)[C@@H]1O[C@@H]([C@H]1CO)CO |
Standard InCHI:   | InChI=1S/C11H13BrN2O5/c12-2-1-6-3-14(11(18)13-9(6)17)10-7(4-15)8(5-16)19-10/h1-3,7-8,10,15-16H,4-5H2,(H,13,17,18)/b2-1+/t7-,8-,10-/m1/s1 |
Standard InCHIKey:   | INHJOWZUTZSRFC-VWGXYKGWSA-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 |
---|---|---|
Intermediate Similarity | 0.7391 | NPC112842 |
Intermediate Similarity | 0.7391 | NPC71339 |
Intermediate Similarity | 0.734 | NPC163352 |
Intermediate Similarity | 0.734 | NPC210456 |
Intermediate Similarity | 0.7097 | NPC106780 |
Intermediate Similarity | 0.7053 | NPC43246 |
Intermediate Similarity | 0.7053 | NPC89051 |
Intermediate Similarity | 0.701 | NPC171116 |
Remote Similarity | 0.6869 | NPC327344 |
Remote Similarity | 0.6733 | NPC324516 |
Remote Similarity | 0.6733 | NPC318166 |
Remote Similarity | 0.6667 | NPC317639 |
Remote Similarity | 0.66 | NPC324390 |
Remote Similarity | 0.6569 | NPC36985 |
Remote Similarity | 0.6569 | NPC17892 |
Remote Similarity | 0.6535 | NPC322594 |
Remote Similarity | 0.6535 | NPC320249 |
Remote Similarity | 0.6505 | NPC283698 |
Remote Similarity | 0.6505 | NPC73765 |
Remote Similarity | 0.65 | NPC315063 |
Remote Similarity | 0.6211 | NPC325902 |
Remote Similarity | 0.6105 | NPC329077 |
Remote Similarity | 0.5929 | NPC329277 |
Remote Similarity | 0.5922 | NPC328806 |
Remote Similarity | 0.5897 | NPC478024 |
Remote Similarity | 0.5826 | NPC155087 |
Remote Similarity | 0.5826 | NPC149843 |
Remote Similarity | 0.5784 | NPC325723 |
Remote Similarity | 0.5686 | NPC229249 |
Remote Similarity | 0.5673 | NPC190334 |
Remote Similarity | 0.5673 | NPC62927 |
TTD   | DIB014331 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 332.00 |
ALogP   | -1.5225 |
MLogP   | 1.79 |
XLogP   | -0.455 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 8 |
TPSA   | 102.59 |
RO5 Violation   | 0 |