Drug ID:   | NPD765 |
Drug Name:   | GR-95168 |
Molecular Formula:   | C12H15BrN2O4 |
Canonical SMILES:   | Br/C=C/c1cn([C@@H]2C[C@@H]([C@H](C2)O)CO)c(=O)nc1O |
Standard InCHI:   | InChI=1S/C12H15BrN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/b2-1+/t8-,9-,10+/m1/s1 |
Standard InCHIKey:   | KAVDAMFOTJIBCK-CTNBOOGPSA-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 | 0.68 | NPC71339 |
Remote Similarity | 0.68 | NPC112842 |
Remote Similarity | 0.6602 | NPC163352 |
Remote Similarity | 0.6602 | NPC210456 |
Remote Similarity | 0.6535 | NPC106780 |
Remote Similarity | 0.6476 | NPC171116 |
Remote Similarity | 0.6355 | NPC327344 |
Remote Similarity | 0.6346 | NPC43246 |
Remote Similarity | 0.6346 | NPC89051 |
Remote Similarity | 0.6239 | NPC318166 |
Remote Similarity | 0.6239 | NPC324516 |
Remote Similarity | 0.6111 | NPC324390 |
Remote Similarity | 0.6055 | NPC322594 |
Remote Similarity | 0.6055 | NPC320249 |
Remote Similarity | 0.6036 | NPC317639 |
Remote Similarity | 0.5946 | NPC36985 |
Remote Similarity | 0.5946 | NPC17892 |
Remote Similarity | 0.5902 | NPC478024 |
Remote Similarity | 0.5893 | NPC283698 |
Remote Similarity | 0.5893 | NPC73765 |
Remote Similarity | 0.5872 | NPC315063 |
Remote Similarity | 0.5728 | NPC325902 |
Remote Similarity | 0.5727 | NPC316186 |
Remote Similarity | 0.5606 | NPC315058 |
TTD   | DIB007665 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 330.02 |
ALogP   | -1.595 |
MLogP   | 2.01 |
XLogP   | 0.743 |
HDA   | 6 |
HBD   | 3 |
Rotatable Bonds   | 7 |
TPSA   | 93.36 |
RO5 Violation   | 0 |