Drug ID:   | NPD5171 |
Drug Name:   | |
Molecular Formula:   | C22H28ClN5O3S |
Canonical SMILES:   | CC[C@@H](Nc1ccnc2c1ncn2[C@@H]1C[C@@H]([C@H]([C@H]1O)O)C(=NCC)O)Cc1sccc1Cl |
Standard InCHI:   | InChI=1S/C22H28ClN5O3S/c1-3-12(9-17-14(23)6-8-32-17)27-15-5-7-25-21-18(15)26-11-28(21)16-10-13(19(29)20(16)30)22(31)24-4-2/h5-8,11-13,16,19-20,29-30H,3-4,9-10H2,1-2H3,(H,24,31)(H,25,27)/t12-,13+,16-,19-,20+/m1/s1 |
Standard InCHIKey:   | DNPNXAXAKNFJDD-GFOALDQYSA-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 | 0.7033 | NPC107160 |
Remote Similarity | 0.6948 | NPC21461 |
Remote Similarity | 0.6816 | NPC250178 |
Remote Similarity | 0.6746 | NPC160666 |
Remote Similarity | 0.6705 | NPC39092 |
Remote Similarity | 0.6629 | NPC150447 |
Remote Similarity | 0.6602 | NPC158055 |
Remote Similarity | 0.656 | NPC93365 |
Remote Similarity | 0.65 | NPC469308 |
Remote Similarity | 0.6445 | NPC69843 |
Remote Similarity | 0.6415 | NPC314774 |
Remote Similarity | 0.6415 | NPC315126 |
Remote Similarity | 0.6404 | NPC317054 |
Remote Similarity | 0.6335 | NPC238945 |
Remote Similarity | 0.6327 | NPC168702 |
Remote Similarity | 0.6327 | NPC125659 |
Remote Similarity | 0.6306 | NPC195140 |
Remote Similarity | 0.627 | NPC79386 |
Remote Similarity | 0.625 | NPC130570 |
Remote Similarity | 0.6245 | NPC63279 |
Remote Similarity | 0.6231 | NPC324815 |
Remote Similarity | 0.6221 | NPC297642 |
Remote Similarity | 0.6215 | NPC282247 |
Remote Similarity | 0.6203 | NPC313514 |
Remote Similarity | 0.62 | NPC320968 |
Remote Similarity | 0.6179 | NPC103388 |
Remote Similarity | 0.6178 | NPC476492 |
Remote Similarity | 0.6146 | NPC477633 |
Remote Similarity | 0.6145 | NPC165743 |
Remote Similarity | 0.6145 | NPC314957 |
Remote Similarity | 0.6135 | NPC54981 |
Remote Similarity | 0.6134 | NPC477418 |
Remote Similarity | 0.6134 | NPC477420 |
Remote Similarity | 0.6125 | NPC478030 |
Remote Similarity | 0.6111 | NPC471603 |
Remote Similarity | 0.6082 | NPC171393 |
Remote Similarity | 0.6082 | NPC295452 |
Remote Similarity | 0.6081 | NPC328479 |
Remote Similarity | 0.6069 | NPC477175 |
Remote Similarity | 0.6069 | NPC470729 |
Remote Similarity | 0.6069 | NPC470730 |
Remote Similarity | 0.6069 | NPC477176 |
Remote Similarity | 0.6065 | NPC41982 |
Remote Similarity | 0.605 | NPC62510 |
Remote Similarity | 0.6047 | NPC471506 |
Remote Similarity | 0.6046 | NPC475859 |
Remote Similarity | 0.6046 | NPC474877 |
Remote Similarity | 0.6046 | NPC475969 |
Remote Similarity | 0.6046 | NPC477177 |
Remote Similarity | 0.6044 | NPC239737 |
Remote Similarity | 0.6042 | NPC472289 |
Remote Similarity | 0.6035 | NPC477634 |
Remote Similarity | 0.6034 | NPC163055 |
Remote Similarity | 0.6016 | NPC71238 |
Remote Similarity | 0.6009 | NPC207633 |
Remote Similarity | 0.6 | NPC64216 |
Remote Similarity | 0.5992 | NPC233936 |
Remote Similarity | 0.5983 | NPC313897 |
Remote Similarity | 0.5983 | NPC49051 |
Remote Similarity | 0.5977 | NPC19170 |
Remote Similarity | 0.5975 | NPC141377 |
Remote Similarity | 0.5966 | NPC472109 |
Remote Similarity | 0.5966 | NPC472110 |
Remote Similarity | 0.5961 | NPC54744 |
Remote Similarity | 0.5956 | NPC469975 |
Remote Similarity | 0.5946 | NPC136349 |
Remote Similarity | 0.5944 | NPC155143 |
Remote Similarity | 0.5932 | NPC110151 |
Remote Similarity | 0.5931 | NPC325906 |
Remote Similarity | 0.5922 | NPC314056 |
Remote Similarity | 0.5917 | NPC188387 |
Remote Similarity | 0.5917 | NPC15102 |
Remote Similarity | 0.5917 | NPC163421 |
Remote Similarity | 0.5913 | NPC166492 |
Remote Similarity | 0.5913 | NPC473362 |
Remote Similarity | 0.5912 | NPC471564 |
Remote Similarity | 0.5909 | NPC156003 |
Remote Similarity | 0.5909 | NPC297862 |
Remote Similarity | 0.5904 | NPC475506 |
Remote Similarity | 0.5902 | NPC89987 |
Remote Similarity | 0.5896 | NPC478028 |
Remote Similarity | 0.5891 | NPC267811 |
Remote Similarity | 0.5889 | NPC478011 |
Remote Similarity | 0.5889 | NPC478012 |
Remote Similarity | 0.5887 | NPC469813 |
Remote Similarity | 0.5887 | NPC324484 |
Remote Similarity | 0.5887 | NPC476446 |
Remote Similarity | 0.5887 | NPC100321 |
Remote Similarity | 0.5887 | NPC78375 |
Remote Similarity | 0.5882 | NPC164228 |
Remote Similarity | 0.5868 | NPC314176 |
Remote Similarity | 0.5866 | NPC162860 |
Remote Similarity | 0.5865 | NPC248454 |
Remote Similarity | 0.5862 | NPC33382 |
Remote Similarity | 0.586 | NPC478013 |
Remote Similarity | 0.5859 | NPC31385 |
Remote Similarity | 0.5859 | NPC110602 |
Remote Similarity | 0.5859 | NPC75726 |
Remote Similarity | 0.5855 | NPC222174 |
Remote Similarity | 0.5852 | NPC478029 |
Remote Similarity | 0.5851 | NPC140284 |
Remote Similarity | 0.5851 | NPC75609 |
Remote Similarity | 0.585 | NPC323927 |
Remote Similarity | 0.5848 | NPC476493 |
Remote Similarity | 0.5847 | NPC265576 |
Remote Similarity | 0.5847 | NPC473640 |
Remote Similarity | 0.584 | NPC133261 |
Remote Similarity | 0.584 | NPC54537 |
Remote Similarity | 0.5837 | NPC229348 |
Remote Similarity | 0.5833 | NPC473376 |
Remote Similarity | 0.5827 | NPC116555 |
Remote Similarity | 0.5826 | NPC474707 |
Remote Similarity | 0.5824 | NPC316756 |
Remote Similarity | 0.5823 | NPC189261 |
Remote Similarity | 0.5823 | NPC474767 |
Remote Similarity | 0.5821 | NPC63109 |
Remote Similarity | 0.582 | NPC95783 |
Remote Similarity | 0.5819 | NPC40779 |
Remote Similarity | 0.5817 | NPC476817 |
Remote Similarity | 0.5816 | NPC314491 |
Remote Similarity | 0.5814 | NPC250835 |
Remote Similarity | 0.5813 | NPC474177 |
Remote Similarity | 0.5812 | NPC56271 |
Remote Similarity | 0.5805 | NPC314603 |
Remote Similarity | 0.5804 | NPC107077 |
Remote Similarity | 0.5804 | NPC223791 |
Remote Similarity | 0.5802 | NPC204565 |
Remote Similarity | 0.5802 | NPC310118 |
Remote Similarity | 0.5802 | NPC317030 |
Remote Similarity | 0.5798 | NPC326575 |
Remote Similarity | 0.5794 | NPC143325 |
Remote Similarity | 0.5793 | NPC178664 |
Remote Similarity | 0.5792 | NPC470731 |
Remote Similarity | 0.5792 | NPC472027 |
Remote Similarity | 0.5792 | NPC470732 |
Remote Similarity | 0.5787 | NPC54420 |
Remote Similarity | 0.5785 | NPC269827 |
Remote Similarity | 0.5781 | NPC5145 |
Remote Similarity | 0.5779 | NPC65215 |
Remote Similarity | 0.5779 | NPC327095 |
Remote Similarity | 0.5779 | NPC173028 |
Remote Similarity | 0.5779 | NPC213629 |
Remote Similarity | 0.5779 | NPC312942 |
Remote Similarity | 0.5776 | NPC470203 |
Remote Similarity | 0.5774 | NPC153467 |
Remote Similarity | 0.5769 | NPC160105 |
Remote Similarity | 0.5769 | NPC477114 |
Remote Similarity | 0.5768 | NPC48938 |
Remote Similarity | 0.5768 | NPC139291 |
Remote Similarity | 0.5768 | NPC472108 |
Remote Similarity | 0.5764 | NPC120070 |
Remote Similarity | 0.5758 | NPC40455 |
Remote Similarity | 0.5756 | NPC24594 |
Remote Similarity | 0.5756 | NPC472122 |
Remote Similarity | 0.5751 | NPC474217 |
Remote Similarity | 0.5748 | NPC475288 |
Remote Similarity | 0.5747 | NPC281049 |
Remote Similarity | 0.5747 | NPC149014 |
Remote Similarity | 0.5747 | NPC473310 |
Remote Similarity | 0.5745 | NPC74619 |
Remote Similarity | 0.5743 | NPC272483 |
Remote Similarity | 0.574 | NPC189068 |
Remote Similarity | 0.5738 | NPC314557 |
Remote Similarity | 0.5738 | NPC313730 |
Remote Similarity | 0.5737 | NPC470497 |
Remote Similarity | 0.5736 | NPC98371 |
Remote Similarity | 0.5736 | NPC313884 |
Remote Similarity | 0.5736 | NPC75634 |
Remote Similarity | 0.5733 | NPC470204 |
Remote Similarity | 0.5732 | NPC59269 |
Remote Similarity | 0.5731 | NPC251936 |
Remote Similarity | 0.5726 | NPC314394 |
Remote Similarity | 0.5726 | NPC133366 |
Remote Similarity | 0.5726 | NPC294693 |
Remote Similarity | 0.572 | NPC253987 |
Remote Similarity | 0.572 | NPC149708 |
Remote Similarity | 0.5719 | NPC477630 |
Remote Similarity | 0.5719 | NPC477635 |
Remote Similarity | 0.5714 | NPC309832 |
Remote Similarity | 0.5714 | NPC471614 |
Remote Similarity | 0.5714 | NPC60006 |
Remote Similarity | 0.5714 | NPC219313 |
Remote Similarity | 0.5709 | NPC173344 |
Remote Similarity | 0.5709 | NPC472285 |
Remote Similarity | 0.5709 | NPC477806 |
Remote Similarity | 0.5709 | NPC477805 |
Remote Similarity | 0.5709 | NPC477796 |
Remote Similarity | 0.5709 | NPC470500 |
Remote Similarity | 0.5709 | NPC197881 |
Remote Similarity | 0.5709 | NPC477795 |
Remote Similarity | 0.5708 | NPC71079 |
Remote Similarity | 0.5702 | NPC49217 |
Remote Similarity | 0.5702 | NPC49954 |
Remote Similarity | 0.5702 | NPC471609 |
Remote Similarity | 0.5702 | NPC474561 |
Remote Similarity | 0.5702 | NPC54988 |
Remote Similarity | 0.5699 | NPC242872 |
Remote Similarity | 0.5699 | NPC263117 |
Remote Similarity | 0.5699 | NPC125181 |
Remote Similarity | 0.5697 | NPC293917 |
TTD   | DIB015420 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 477.16 |
ALogP   | -0.0178 |
MLogP   | 2.78 |
XLogP   | 3.006 |
HDA   | 8 |
HBD   | 4 |
Rotatable Bonds   | 14 |
TPSA   | 144.03 |
RO5 Violation   | 0 |