Drug ID:   | NPD6639 |
Drug Name:   | |
Molecular Formula:   | C26H34F3N3O3S |
Canonical SMILES:   | CSc1ccccc1N(C(=O)CN(C(=O)OCC(C)C)CCN(C)C)Cc1cccc(c1)C(F)(F)F |
Standard InCHI:   | InChI=1S/C26H34F3N3O3S/c1-19(2)18-35-25(34)31(14-13-30(3)4)17-24(33)32(22-11-6-7-12-23(22)36-5)16-20-9-8-10-21(15-20)26(27,28)29/h6-12,15,19H,13-14,16-18H2,1-5H3 |
Standard InCHIKey:   | MJOGWNMYQLVUOU-UHFFFAOYSA-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 |
---|---|---|
Intermediate Similarity | 0.7448 | NPC473417 |
Remote Similarity | 0.6923 | NPC228515 |
Remote Similarity | 0.6712 | NPC316582 |
Remote Similarity | 0.6564 | NPC321617 |
Remote Similarity | 0.6496 | NPC291610 |
Remote Similarity | 0.6485 | NPC66936 |
Remote Similarity | 0.6438 | NPC470301 |
Remote Similarity | 0.6392 | NPC325599 |
Remote Similarity | 0.6284 | NPC31651 |
Remote Similarity | 0.6268 | NPC20322 |
Remote Similarity | 0.6243 | NPC328270 |
Remote Similarity | 0.6235 | NPC186284 |
Remote Similarity | 0.6235 | NPC22082 |
Remote Similarity | 0.6205 | NPC212799 |
Remote Similarity | 0.62 | NPC226143 |
Remote Similarity | 0.6199 | NPC104345 |
Remote Similarity | 0.6199 | NPC222029 |
Remote Similarity | 0.6174 | NPC192209 |
Remote Similarity | 0.617 | NPC328877 |
Remote Similarity | 0.6159 | NPC302169 |
Remote Similarity | 0.6139 | NPC53044 |
Remote Similarity | 0.6129 | NPC250476 |
Remote Similarity | 0.6127 | NPC473418 |
Remote Similarity | 0.6115 | NPC187231 |
Remote Similarity | 0.6069 | NPC276085 |
Remote Similarity | 0.6029 | NPC473661 |
Remote Similarity | 0.6024 | NPC470822 |
Remote Similarity | 0.6014 | NPC296163 |
Remote Similarity | 0.6013 | NPC314192 |
Remote Similarity | 0.6013 | NPC475915 |
Remote Similarity | 0.6012 | NPC469560 |
Remote Similarity | 0.6 | NPC75496 |
Remote Similarity | 0.6 | NPC243756 |
Remote Similarity | 0.5988 | NPC313850 |
Remote Similarity | 0.5988 | NPC471123 |
Remote Similarity | 0.5976 | NPC130251 |
Remote Similarity | 0.5965 | NPC122106 |
Remote Similarity | 0.5963 | NPC162417 |
Remote Similarity | 0.5963 | NPC316104 |
Remote Similarity | 0.5963 | NPC313352 |
Remote Similarity | 0.5962 | NPC470343 |
Remote Similarity | 0.5962 | NPC472244 |
Remote Similarity | 0.596 | NPC313449 |
Remote Similarity | 0.5952 | NPC105717 |
Remote Similarity | 0.5951 | NPC287358 |
Remote Similarity | 0.5948 | NPC112373 |
Remote Similarity | 0.5948 | NPC258531 |
Remote Similarity | 0.5948 | NPC161956 |
Remote Similarity | 0.5941 | NPC473329 |
Remote Similarity | 0.5939 | NPC301760 |
Remote Similarity | 0.5938 | NPC8761 |
Remote Similarity | 0.5938 | NPC44805 |
Remote Similarity | 0.5924 | NPC322433 |
Remote Similarity | 0.592 | NPC113946 |
Remote Similarity | 0.5917 | NPC254798 |
Remote Similarity | 0.5915 | NPC83214 |
Remote Similarity | 0.5909 | NPC257490 |
Remote Similarity | 0.5906 | NPC57051 |
Remote Similarity | 0.5906 | NPC187036 |
Remote Similarity | 0.589 | NPC267508 |
Remote Similarity | 0.5886 | NPC476950 |
Remote Similarity | 0.5882 | NPC177684 |
Remote Similarity | 0.5882 | NPC109787 |
Remote Similarity | 0.5882 | NPC291962 |
Remote Similarity | 0.5875 | NPC157311 |
Remote Similarity | 0.5875 | NPC231382 |
Remote Similarity | 0.5856 | NPC473743 |
Remote Similarity | 0.5856 | NPC285622 |
Remote Similarity | 0.5852 | NPC225319 |
Remote Similarity | 0.5852 | NPC201424 |
Remote Similarity | 0.5847 | NPC14325 |
Remote Similarity | 0.5847 | NPC28848 |
Remote Similarity | 0.5845 | NPC326792 |
Remote Similarity | 0.5838 | NPC478076 |
Remote Similarity | 0.5824 | NPC13470 |
Remote Similarity | 0.5819 | NPC472101 |
Remote Similarity | 0.5819 | NPC472120 |
Remote Similarity | 0.5817 | NPC220698 |
Remote Similarity | 0.5814 | NPC154602 |
Remote Similarity | 0.5814 | NPC286551 |
Remote Similarity | 0.5799 | NPC477556 |
Remote Similarity | 0.5789 | NPC313673 |
Remote Similarity | 0.5789 | NPC470544 |
Remote Similarity | 0.5786 | NPC239990 |
Remote Similarity | 0.5786 | NPC89923 |
Remote Similarity | 0.5786 | NPC71933 |
Remote Similarity | 0.5786 | NPC105114 |
Remote Similarity | 0.5786 | NPC152850 |
Remote Similarity | 0.5783 | NPC315051 |
Remote Similarity | 0.578 | NPC285381 |
Remote Similarity | 0.5774 | NPC478040 |
Remote Similarity | 0.5771 | NPC29285 |
Remote Similarity | 0.5769 | NPC242269 |
Remote Similarity | 0.5765 | NPC470440 |
Remote Similarity | 0.5763 | NPC68650 |
Remote Similarity | 0.5763 | NPC474058 |
Remote Similarity | 0.5752 | NPC470545 |
Remote Similarity | 0.5751 | NPC294693 |
Remote Similarity | 0.575 | NPC150863 |
Remote Similarity | 0.5749 | NPC468984 |
Remote Similarity | 0.5749 | NPC471164 |
Remote Similarity | 0.5747 | NPC281094 |
Remote Similarity | 0.5746 | NPC91895 |
Remote Similarity | 0.574 | NPC314186 |
Remote Similarity | 0.5735 | NPC471741 |
Remote Similarity | 0.5732 | NPC300299 |
Remote Similarity | 0.5724 | NPC288232 |
Remote Similarity | 0.5723 | NPC136453 |
Remote Similarity | 0.5722 | NPC161143 |
Remote Similarity | 0.5722 | NPC472114 |
Remote Similarity | 0.5722 | NPC475920 |
Remote Similarity | 0.5722 | NPC472115 |
Remote Similarity | 0.5714 | NPC280807 |
Remote Similarity | 0.5714 | NPC470546 |
Remote Similarity | 0.5714 | NPC314431 |
Remote Similarity | 0.5714 | NPC472245 |
Remote Similarity | 0.5714 | NPC300315 |
Remote Similarity | 0.5707 | NPC128582 |
Remote Similarity | 0.5707 | NPC122427 |
Remote Similarity | 0.5707 | NPC329961 |
Remote Similarity | 0.5706 | NPC470824 |
Remote Similarity | 0.5705 | NPC71684 |
Remote Similarity | 0.5698 | NPC242000 |
Remote Similarity | 0.5698 | NPC189116 |
Remote Similarity | 0.5698 | NPC477974 |
Remote Similarity | 0.5696 | NPC192533 |
Remote Similarity | 0.5691 | NPC475248 |
Remote Similarity | 0.5691 | NPC63047 |
Remote Similarity | 0.5687 | NPC478079 |
Remote Similarity | 0.5683 | NPC96901 |
Remote Similarity | 0.5682 | NPC469536 |
Remote Similarity | 0.568 | NPC469537 |
Remote Similarity | 0.568 | NPC308197 |
Remote Similarity | 0.568 | NPC322878 |
Remote Similarity | 0.5674 | NPC309531 |
Remote Similarity | 0.5674 | NPC472102 |
Remote Similarity | 0.5669 | NPC39818 |
Remote Similarity | 0.5667 | NPC472106 |
Remote Similarity | 0.5662 | NPC53492 |
Remote Similarity | 0.5659 | NPC65080 |
Remote Similarity | 0.5657 | NPC161108 |
Remote Similarity | 0.5657 | NPC471132 |
Remote Similarity | 0.5655 | NPC161069 |
Remote Similarity | 0.5652 | NPC209389 |
Remote Similarity | 0.5648 | NPC165538 |
Remote Similarity | 0.5644 | NPC470491 |
Remote Similarity | 0.5643 | NPC474974 |
Remote Similarity | 0.5642 | NPC282339 |
Remote Similarity | 0.5642 | NPC99632 |
Remote Similarity | 0.5642 | NPC472117 |
Remote Similarity | 0.5635 | NPC279527 |
Remote Similarity | 0.5635 | NPC214960 |
Remote Similarity | 0.5625 | NPC473298 |
Remote Similarity | 0.5625 | NPC252794 |
Remote Similarity | 0.5621 | NPC238499 |
Remote Similarity | 0.5617 | NPC9856 |
Remote Similarity | 0.5615 | NPC11149 |
Remote Similarity | 0.5615 | NPC286994 |
Remote Similarity | 0.5608 | NPC302235 |
Remote Similarity | 0.5605 | NPC103292 |
Remote Similarity | 0.5602 | NPC127741 |
Remote Similarity | 0.56 | NPC117032 |
TTD   | DIB010318 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 525.23 |
ALogP   | 1.7075 |
MLogP   | 3.22 |
XLogP   | 6.567 |
HDA   | 6 |
HBD   | 0 |
Rotatable Bonds   | 23 |
TPSA   | 78.39 |
RO5 Violation   | 2 |