Drug ID:   | NPD4816 |
Drug Name:   | |
Molecular Formula:   | C21H36N4O8 |
Canonical SMILES:   | CCCCCCCC(=O)OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1N=C(O)C)NC(=N)N)C(=O)O)OC)O |
Standard InCHI:   | InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1 |
Standard InCHIKey:   | UKTIJASCFRNWCB-RMIBSVFLSA-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 | 0.6741 | NPC245534 |
Remote Similarity | 0.6667 | NPC298484 |
Remote Similarity | 0.6667 | NPC469895 |
Remote Similarity | 0.6547 | NPC471263 |
Remote Similarity | 0.6528 | NPC471256 |
Remote Similarity | 0.6497 | NPC319334 |
Remote Similarity | 0.6497 | NPC317377 |
Remote Similarity | 0.6497 | NPC327517 |
Remote Similarity | 0.6497 | NPC321485 |
Remote Similarity | 0.6497 | NPC322372 |
Remote Similarity | 0.6484 | NPC74035 |
Remote Similarity | 0.6471 | NPC471261 |
Remote Similarity | 0.6458 | NPC318142 |
Remote Similarity | 0.6449 | NPC273185 |
Remote Similarity | 0.6418 | NPC259586 |
Remote Similarity | 0.637 | NPC222481 |
Remote Similarity | 0.637 | NPC470621 |
Remote Similarity | 0.6364 | NPC39290 |
Remote Similarity | 0.6364 | NPC159369 |
Remote Similarity | 0.6331 | NPC471262 |
Remote Similarity | 0.6316 | NPC147238 |
Remote Similarity | 0.626 | NPC467022 |
Remote Similarity | 0.6242 | NPC25025 |
Remote Similarity | 0.6209 | NPC477519 |
Remote Similarity | 0.6187 | NPC314482 |
Remote Similarity | 0.6184 | NPC142761 |
Remote Similarity | 0.6183 | NPC475918 |
Remote Similarity | 0.6183 | NPC471259 |
Remote Similarity | 0.6176 | NPC469423 |
Remote Similarity | 0.6149 | NPC477400 |
Remote Similarity | 0.6143 | NPC314293 |
Remote Similarity | 0.6131 | NPC7905 |
Remote Similarity | 0.6131 | NPC315652 |
Remote Similarity | 0.6107 | NPC322449 |
Remote Similarity | 0.6107 | NPC92874 |
Remote Similarity | 0.6107 | NPC62845 |
Remote Similarity | 0.6107 | NPC189854 |
Remote Similarity | 0.6107 | NPC166242 |
Remote Similarity | 0.6096 | NPC261730 |
Remote Similarity | 0.6071 | NPC473808 |
Remote Similarity | 0.6069 | NPC313962 |
Remote Similarity | 0.6063 | NPC175614 |
Remote Similarity | 0.6061 | NPC10897 |
Remote Similarity | 0.6061 | NPC325900 |
Remote Similarity | 0.6058 | NPC472536 |
Remote Similarity | 0.6058 | NPC103391 |
Remote Similarity | 0.6056 | NPC325750 |
Remote Similarity | 0.6056 | NPC471255 |
Remote Similarity | 0.6053 | NPC477401 |
Remote Similarity | 0.6053 | NPC477399 |
Remote Similarity | 0.6042 | NPC473249 |
Remote Similarity | 0.6031 | NPC314413 |
Remote Similarity | 0.6031 | NPC314398 |
Remote Similarity | 0.6031 | NPC239705 |
Remote Similarity | 0.6016 | NPC292345 |
Remote Similarity | 0.6014 | NPC313813 |
Remote Similarity | 0.5986 | NPC161644 |
Remote Similarity | 0.5985 | NPC5485 |
Remote Similarity | 0.5983 | NPC474833 |
Remote Similarity | 0.5969 | NPC315170 |
Remote Similarity | 0.5959 | NPC469387 |
Remote Similarity | 0.5954 | NPC471258 |
Remote Similarity | 0.5942 | NPC471645 |
Remote Similarity | 0.594 | NPC154601 |
Remote Similarity | 0.594 | NPC201128 |
Remote Similarity | 0.5938 | NPC471257 |
Remote Similarity | 0.5903 | NPC36254 |
Remote Similarity | 0.5867 | NPC239252 |
Remote Similarity | 0.5867 | NPC473703 |
Remote Similarity | 0.5864 | NPC477398 |
Remote Similarity | 0.5862 | NPC315058 |
Remote Similarity | 0.5857 | NPC271621 |
Remote Similarity | 0.5857 | NPC27413 |
Remote Similarity | 0.5857 | NPC6531 |
Remote Similarity | 0.5857 | NPC59751 |
Remote Similarity | 0.5854 | NPC62104 |
Remote Similarity | 0.5854 | NPC1390 |
Remote Similarity | 0.585 | NPC97861 |
Remote Similarity | 0.5839 | NPC314361 |
Remote Similarity | 0.5823 | NPC130714 |
Remote Similarity | 0.5816 | NPC296361 |
Remote Similarity | 0.5816 | NPC235625 |
Remote Similarity | 0.5786 | NPC30196 |
Remote Similarity | 0.5782 | NPC329919 |
Remote Similarity | 0.5782 | NPC477793 |
Remote Similarity | 0.5782 | NPC260270 |
Remote Similarity | 0.5778 | NPC251330 |
Remote Similarity | 0.5772 | NPC120335 |
Remote Similarity | 0.5766 | NPC251122 |
Remote Similarity | 0.5758 | NPC42320 |
Remote Similarity | 0.5758 | NPC188453 |
Remote Similarity | 0.5743 | NPC311244 |
Remote Similarity | 0.5743 | NPC324722 |
Remote Similarity | 0.5743 | NPC198644 |
Remote Similarity | 0.5734 | NPC11379 |
Remote Similarity | 0.5732 | NPC316244 |
Remote Similarity | 0.5725 | NPC476875 |
Remote Similarity | 0.5714 | NPC145149 |
Remote Similarity | 0.5714 | NPC5719 |
Remote Similarity | 0.5714 | NPC22883 |
Remote Similarity | 0.5714 | NPC217804 |
Remote Similarity | 0.5714 | NPC210377 |
Remote Similarity | 0.5704 | NPC271269 |
Remote Similarity | 0.5703 | NPC216278 |
Remote Similarity | 0.5697 | NPC297145 |
Remote Similarity | 0.5697 | NPC197743 |
Remote Similarity | 0.5694 | NPC315915 |
Remote Similarity | 0.5694 | NPC315188 |
Remote Similarity | 0.5685 | NPC204639 |
Remote Similarity | 0.5672 | NPC471260 |
Remote Similarity | 0.5656 | NPC477487 |
Remote Similarity | 0.5656 | NPC474312 |
Remote Similarity | 0.5647 | NPC63040 |
Remote Similarity | 0.5643 | NPC241597 |
Remote Similarity | 0.5635 | NPC240130 |
Remote Similarity | 0.5635 | NPC61332 |
Remote Similarity | 0.563 | NPC477000 |
Remote Similarity | 0.563 | NPC477001 |
Remote Similarity | 0.5616 | NPC315783 |
Remote Similarity | 0.5613 | NPC473955 |
Remote Similarity | 0.5612 | NPC29501 |
Remote Similarity | 0.5612 | NPC181510 |
Remote Similarity | 0.5612 | NPC168758 |
Remote Similarity | 0.5612 | NPC47857 |
Remote Similarity | 0.5611 | NPC94862 |
Remote Similarity | 0.5605 | NPC247776 |
Remote Similarity | 0.5605 | NPC309450 |
Remote Similarity | 0.5605 | NPC475266 |
Remote Similarity | 0.5605 | NPC71866 |
Remote Similarity | 0.5605 | NPC475278 |
Remote Similarity | 0.5605 | NPC470886 |
Remote Similarity | 0.5605 | NPC304299 |
Molecular Weight   | 472.25 |
ALogP   | -3.2237 |
MLogP   | 2.45 |
XLogP   | 2.299 |
HDA   | 12 |
HBD   | 6 |
Rotatable Bonds   | 23 |
TPSA   | 196.78 |
RO5 Violation   | 3 |