Drug ID:   | NPD868 |
Drug Name:   | Relebactam |
Molecular Formula:   | C12H20N4O6S |
Canonical SMILES:   | OC(=NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O |
Standard InCHI:   | InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1 |
Standard InCHIKey:   | SMOBCLHAZXOKDQ-ZJUUUORDSA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.6047 | NPC243964 |
Remote Similarity | 0.6023 | NPC128005 |
Remote Similarity | 0.6023 | NPC84182 |
Remote Similarity | 0.598 | NPC275715 |
Remote Similarity | 0.593 | NPC314510 |
Remote Similarity | 0.587 | NPC76297 |
Remote Similarity | 0.587 | NPC196007 |
Remote Similarity | 0.587 | NPC214532 |
Remote Similarity | 0.5755 | NPC301010 |
Remote Similarity | 0.5745 | NPC256312 |
Remote Similarity | 0.5745 | NPC266888 |
Remote Similarity | 0.5745 | NPC161774 |
Remote Similarity | 0.5745 | NPC209156 |
Remote Similarity | 0.5701 | NPC280066 |
Remote Similarity | 0.5699 | NPC470781 |
Remote Similarity | 0.5686 | NPC469363 |
Remote Similarity | 0.5648 | NPC117829 |
Remote Similarity | 0.5625 | NPC470782 |
Remote Similarity | 0.5612 | NPC31756 |
Remote Similarity | 0.5607 | NPC216278 |
TTD   | DNCL003820 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 44129647 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 348.11 |
ALogP   | -3.126 |
MLogP   | 1.57 |
XLogP   | -2.045 |
HDA   | 8 |
HBD   | 3 |
Rotatable Bonds   | 6 |
TPSA   | 140.15 |
RO5 Violation   | 0 |