Drug ID:   | NPD5359 |
Drug Name:   | |
Molecular Formula:   | C22H36N4O5 |
Canonical SMILES:   | ON=C([C@H]([C@H](C(=O)N1CCCCC1)CC1CCCC1)CN1C(=O)N(C(C1=O)(C)C)C)O |
Standard InCHI:   | InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1 |
Standard InCHIKey:   | GFUITADOEPNRML-SJORKVTESA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.6455 | NPC134504 |
Remote Similarity | 0.6455 | NPC47076 |
Remote Similarity | 0.6435 | NPC241394 |
Remote Similarity | 0.6408 | NPC472351 |
Remote Similarity | 0.6348 | NPC128303 |
Remote Similarity | 0.6275 | NPC23984 |
Remote Similarity | 0.6262 | NPC237535 |
Remote Similarity | 0.6195 | NPC220234 |
Remote Similarity | 0.608 | NPC477237 |
Remote Similarity | 0.6019 | NPC304454 |
Remote Similarity | 0.5984 | NPC477238 |
Remote Similarity | 0.5963 | NPC322966 |
Remote Similarity | 0.5905 | NPC84128 |
Remote Similarity | 0.5905 | NPC53858 |
Remote Similarity | 0.59 | NPC256312 |
Remote Similarity | 0.59 | NPC266888 |
Remote Similarity | 0.59 | NPC209156 |
Remote Similarity | 0.59 | NPC161774 |
Remote Similarity | 0.5897 | NPC124554 |
Remote Similarity | 0.5897 | NPC5864 |
Remote Similarity | 0.5897 | NPC301148 |
Remote Similarity | 0.5865 | NPC476117 |
Remote Similarity | 0.5865 | NPC476156 |
Remote Similarity | 0.5865 | NPC476137 |
Remote Similarity | 0.5865 | NPC476243 |
Remote Similarity | 0.5859 | NPC160688 |
Remote Similarity | 0.5849 | NPC235078 |
Remote Similarity | 0.581 | NPC476302 |
Remote Similarity | 0.5804 | NPC173763 |
Remote Similarity | 0.5804 | NPC62263 |
Remote Similarity | 0.5804 | NPC471098 |
Remote Similarity | 0.5804 | NPC315237 |
Remote Similarity | 0.5798 | NPC124549 |
Remote Similarity | 0.5785 | NPC207820 |
Remote Similarity | 0.5769 | NPC312315 |
Remote Similarity | 0.5769 | NPC31756 |
Remote Similarity | 0.5766 | NPC477400 |
Remote Similarity | 0.5727 | NPC473525 |
Remote Similarity | 0.5725 | NPC470654 |
Remote Similarity | 0.5725 | NPC470653 |
Remote Similarity | 0.5725 | NPC470650 |
Remote Similarity | 0.5714 | NPC198344 |
Remote Similarity | 0.5714 | NPC296043 |
Remote Similarity | 0.5714 | NPC474576 |
Remote Similarity | 0.57 | NPC196007 |
Remote Similarity | 0.57 | NPC214532 |
Remote Similarity | 0.57 | NPC76297 |
Remote Similarity | 0.569 | NPC472736 |
Remote Similarity | 0.5688 | NPC477539 |
Remote Similarity | 0.568 | NPC309731 |
Remote Similarity | 0.5669 | NPC28542 |
Remote Similarity | 0.5669 | NPC329216 |
Remote Similarity | 0.5667 | NPC323720 |
Remote Similarity | 0.566 | NPC470783 |
Remote Similarity | 0.5656 | NPC171734 |
Remote Similarity | 0.5656 | NPC67009 |
Remote Similarity | 0.5641 | NPC475188 |
Remote Similarity | 0.5636 | NPC322672 |
Remote Similarity | 0.563 | NPC470592 |
Remote Similarity | 0.5625 | NPC475801 |
Remote Similarity | 0.5625 | NPC474593 |
Remote Similarity | 0.5615 | NPC315188 |
TTD   | DNC003574; DNC004103 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 9824350 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 436.27 |
ALogP   | -2.3146 |
MLogP   | 2.89 |
XLogP   | 2.328 |
HDA   | 7 |
HBD   | 2 |
Rotatable Bonds   | 13 |
TPSA   | 113.75 |
RO5 Violation   | 0 |