Drug ID:   | NPD8076 |
Drug Name:   | ZD-7349 |
Molecular Formula:   | C37H60N12O8 |
Canonical SMILES:   | NC(=N)NCCC[C@H]1N=C(O)[C@@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@@H](N=C([C@@H](N(C(=O)[C@H](N=C1O)CCCNC(=N)N)C)Cc1ccccc1)O)CC(C)C)C(C)C |
Standard InCHI:   | InChI=1S/C37H60N12O8/c1-20(2)17-25-31(53)46-26(19-28(50)51)32(54)48-29(21(3)4)34(56)44-23(13-9-15-42-36(38)39)30(52)45-24(14-10-16-43-37(40)41)35(57)49(5)27(33(55)47-25)18-22-11-7-6-8-12-22/h6-8,11-12,20-21,23-27,29H,9-10,13-19H2,1-5H3,(H,44,56)(H,45,52)(H,46,53)(H,47,55)(H,48,54)(H,50,51)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25+,26+,27+,29+/m1/s1 |
Standard InCHIKey:   | ITSLWDIDZVSBNW-BISUKRMJSA-N |
Max Developmental Stage:   | Discontinued |
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 |
---|---|---|
High Similarity | 0.8633 | NPC132636 |
High Similarity | 0.8621 | NPC300443 |
High Similarity | 0.8523 | NPC62104 |
High Similarity | 0.8523 | NPC24617 |
High Similarity | 0.8523 | NPC1390 |
Intermediate Similarity | 0.8467 | NPC114806 |
Intermediate Similarity | 0.8456 | NPC324850 |
Intermediate Similarity | 0.8357 | NPC314835 |
Intermediate Similarity | 0.8345 | NPC311658 |
Intermediate Similarity | 0.8301 | NPC210377 |
Intermediate Similarity | 0.8301 | NPC5719 |
Intermediate Similarity | 0.8301 | NPC22883 |
Intermediate Similarity | 0.8301 | NPC217804 |
Intermediate Similarity | 0.8247 | NPC15068 |
Intermediate Similarity | 0.8194 | NPC63040 |
Intermediate Similarity | 0.8089 | NPC198254 |
Intermediate Similarity | 0.8089 | NPC274198 |
Intermediate Similarity | 0.8074 | NPC71684 |
Intermediate Similarity | 0.8027 | NPC314114 |
Intermediate Similarity | 0.7985 | NPC470546 |
Intermediate Similarity | 0.7975 | NPC276506 |
Intermediate Similarity | 0.7959 | NPC322878 |
Intermediate Similarity | 0.7959 | NPC315266 |
Intermediate Similarity | 0.7917 | NPC471264 |
Intermediate Similarity | 0.7917 | NPC471265 |
Intermediate Similarity | 0.7914 | NPC477937 |
Intermediate Similarity | 0.7911 | NPC129486 |
Intermediate Similarity | 0.791 | NPC470545 |
Intermediate Similarity | 0.7888 | NPC196243 |
Intermediate Similarity | 0.7868 | NPC200964 |
Intermediate Similarity | 0.7842 | NPC101719 |
Intermediate Similarity | 0.7836 | NPC470544 |
Intermediate Similarity | 0.7826 | NPC6975 |
Intermediate Similarity | 0.7823 | NPC77905 |
Intermediate Similarity | 0.7817 | NPC130309 |
Intermediate Similarity | 0.7817 | NPC255447 |
Intermediate Similarity | 0.7808 | NPC239762 |
Intermediate Similarity | 0.7808 | NPC476259 |
Intermediate Similarity | 0.7808 | NPC163392 |
Intermediate Similarity | 0.7801 | NPC111428 |
Intermediate Similarity | 0.7798 | NPC240130 |
Intermediate Similarity | 0.7798 | NPC61332 |
Intermediate Similarity | 0.7778 | NPC141050 |
Intermediate Similarity | 0.777 | NPC222466 |
Intermediate Similarity | 0.7764 | NPC475532 |
Intermediate Similarity | 0.7755 | NPC168113 |
Intermediate Similarity | 0.7748 | NPC2501 |
Intermediate Similarity | 0.7746 | NPC300315 |
Intermediate Similarity | 0.773 | NPC319766 |
Intermediate Similarity | 0.7727 | NPC469903 |
Intermediate Similarity | 0.7727 | NPC473580 |
Intermediate Similarity | 0.7718 | NPC316008 |
Intermediate Similarity | 0.7718 | NPC313867 |
Intermediate Similarity | 0.7716 | NPC165285 |
Intermediate Similarity | 0.7712 | NPC473341 |
Intermediate Similarity | 0.7708 | NPC287401 |
Intermediate Similarity | 0.7703 | NPC176226 |
Intermediate Similarity | 0.7703 | NPC197682 |
Intermediate Similarity | 0.7697 | NPC475168 |
Intermediate Similarity | 0.7697 | NPC473404 |
Intermediate Similarity | 0.7697 | NPC7817 |
Intermediate Similarity | 0.7681 | NPC202521 |
Intermediate Similarity | 0.7669 | NPC474584 |
Intermediate Similarity | 0.7667 | NPC314358 |
Intermediate Similarity | 0.7651 | NPC315283 |
Intermediate Similarity | 0.7651 | NPC476978 |
Intermediate Similarity | 0.7651 | NPC52748 |
Intermediate Similarity | 0.7651 | NPC314388 |
Intermediate Similarity | 0.7643 | NPC469901 |
Intermediate Similarity | 0.7643 | NPC469902 |
Intermediate Similarity | 0.7643 | NPC22746 |
Intermediate Similarity | 0.7643 | NPC469243 |
Intermediate Similarity | 0.7636 | NPC153554 |
Intermediate Similarity | 0.7635 | NPC263493 |
Intermediate Similarity | 0.7635 | NPC269398 |
Intermediate Similarity | 0.7628 | NPC197743 |
Intermediate Similarity | 0.7628 | NPC297145 |
Intermediate Similarity | 0.7619 | NPC98424 |
Intermediate Similarity | 0.7619 | NPC470884 |
Intermediate Similarity | 0.7619 | NPC178662 |
Intermediate Similarity | 0.7619 | NPC476133 |
Intermediate Similarity | 0.7619 | NPC92784 |
Intermediate Similarity | 0.7609 | NPC476990 |
Intermediate Similarity | 0.76 | NPC209509 |
Intermediate Similarity | 0.7597 | NPC122590 |
Intermediate Similarity | 0.7594 | NPC329011 |
Intermediate Similarity | 0.7584 | NPC139326 |
Intermediate Similarity | 0.758 | NPC469898 |
Intermediate Similarity | 0.7578 | NPC473000 |
Intermediate Similarity | 0.7574 | NPC239357 |
Intermediate Similarity | 0.7571 | NPC46427 |
Intermediate Similarity | 0.7562 | NPC61004 |
Intermediate Similarity | 0.7552 | NPC473322 |
Intermediate Similarity | 0.7548 | NPC470902 |
Intermediate Similarity | 0.7532 | NPC475544 |
Intermediate Similarity | 0.7532 | NPC471527 |
Intermediate Similarity | 0.7515 | NPC473001 |
Intermediate Similarity | 0.75 | NPC17698 |
Intermediate Similarity | 0.75 | NPC197470 |
Intermediate Similarity | 0.75 | NPC223207 |
Intermediate Similarity | 0.75 | NPC252878 |
Intermediate Similarity | 0.7483 | NPC5620 |
Intermediate Similarity | 0.7481 | NPC327481 |
Intermediate Similarity | 0.7455 | NPC469900 |
Intermediate Similarity | 0.7453 | NPC290755 |
Intermediate Similarity | 0.7453 | NPC304074 |
Intermediate Similarity | 0.7453 | NPC471771 |
Intermediate Similarity | 0.7451 | NPC471820 |
Intermediate Similarity | 0.7451 | NPC471821 |
Intermediate Similarity | 0.745 | NPC48202 |
Intermediate Similarity | 0.7432 | NPC127741 |
Intermediate Similarity | 0.7432 | NPC68865 |
Intermediate Similarity | 0.7427 | NPC102959 |
Intermediate Similarity | 0.7426 | NPC33742 |
Intermediate Similarity | 0.74 | NPC469426 |
Intermediate Similarity | 0.74 | NPC469427 |
Intermediate Similarity | 0.7384 | NPC60516 |
Intermediate Similarity | 0.7379 | NPC200589 |
Intermediate Similarity | 0.7375 | NPC73655 |
Intermediate Similarity | 0.7372 | NPC56685 |
Intermediate Similarity | 0.7362 | NPC469904 |
Intermediate Similarity | 0.7353 | NPC276949 |
Intermediate Similarity | 0.7353 | NPC35850 |
Intermediate Similarity | 0.7351 | NPC161069 |
Intermediate Similarity | 0.7338 | NPC105717 |
Intermediate Similarity | 0.7338 | NPC240848 |
Intermediate Similarity | 0.7325 | NPC473002 |
Intermediate Similarity | 0.7321 | NPC472999 |
Intermediate Similarity | 0.7314 | NPC477638 |
Intermediate Similarity | 0.7314 | NPC477632 |
Intermediate Similarity | 0.7312 | NPC473003 |
Intermediate Similarity | 0.731 | NPC311753 |
Intermediate Similarity | 0.729 | NPC129666 |
Intermediate Similarity | 0.7283 | NPC477636 |
Intermediate Similarity | 0.7267 | NPC94862 |
Intermediate Similarity | 0.7257 | NPC302715 |
Intermediate Similarity | 0.7256 | NPC280022 |
Intermediate Similarity | 0.7222 | NPC47667 |
Intermediate Similarity | 0.7219 | NPC268841 |
Intermediate Similarity | 0.7219 | NPC307357 |
Intermediate Similarity | 0.7219 | NPC475409 |
Intermediate Similarity | 0.7219 | NPC46098 |
Intermediate Similarity | 0.7219 | NPC475564 |
Intermediate Similarity | 0.7219 | NPC170302 |
Intermediate Similarity | 0.7214 | NPC314992 |
Intermediate Similarity | 0.7212 | NPC46009 |
Intermediate Similarity | 0.7208 | NPC262077 |
Intermediate Similarity | 0.72 | NPC477631 |
Intermediate Similarity | 0.7197 | NPC162104 |
Intermediate Similarity | 0.7194 | NPC14672 |
Intermediate Similarity | 0.7194 | NPC285926 |
Intermediate Similarity | 0.7194 | NPC315276 |
Intermediate Similarity | 0.7191 | NPC477550 |
Intermediate Similarity | 0.7191 | NPC477552 |
Intermediate Similarity | 0.7188 | NPC326349 |
Intermediate Similarity | 0.7188 | NPC323336 |
Intermediate Similarity | 0.7181 | NPC248283 |
Intermediate Similarity | 0.7162 | NPC246079 |
Intermediate Similarity | 0.7161 | NPC225648 |
Intermediate Similarity | 0.7161 | NPC329761 |
Intermediate Similarity | 0.7161 | NPC138775 |
Intermediate Similarity | 0.716 | NPC119652 |
Intermediate Similarity | 0.716 | NPC97526 |
Intermediate Similarity | 0.7152 | NPC286551 |
Intermediate Similarity | 0.7152 | NPC89489 |
Intermediate Similarity | 0.7132 | NPC319579 |
Intermediate Similarity | 0.7124 | NPC468984 |
Intermediate Similarity | 0.7111 | NPC477551 |
Intermediate Similarity | 0.7108 | NPC475204 |
Intermediate Similarity | 0.7108 | NPC40234 |
Intermediate Similarity | 0.7108 | NPC475123 |
Intermediate Similarity | 0.7101 | NPC473546 |
Intermediate Similarity | 0.7091 | NPC328649 |
Intermediate Similarity | 0.7083 | NPC175726 |
Intermediate Similarity | 0.7083 | NPC474082 |
Intermediate Similarity | 0.7079 | NPC477639 |
Intermediate Similarity | 0.7071 | NPC2265 |
Intermediate Similarity | 0.7055 | NPC241794 |
Intermediate Similarity | 0.7051 | NPC145113 |
Intermediate Similarity | 0.7051 | NPC135121 |
Intermediate Similarity | 0.7044 | NPC5194 |
Intermediate Similarity | 0.7044 | NPC261934 |
Intermediate Similarity | 0.7041 | NPC50016 |
Intermediate Similarity | 0.7032 | NPC201244 |
Intermediate Similarity | 0.7032 | NPC477217 |
Intermediate Similarity | 0.7021 | NPC169328 |
Intermediate Similarity | 0.7017 | NPC469443 |
Intermediate Similarity | 0.7015 | NPC67043 |
Remote Similarity | 0.6992 | NPC164859 |
Remote Similarity | 0.6982 | NPC471165 |
Remote Similarity | 0.6982 | NPC477462 |
Remote Similarity | 0.6972 | NPC237420 |
Remote Similarity | 0.6972 | NPC310467 |
Remote Similarity | 0.697 | NPC63931 |
Remote Similarity | 0.697 | NPC189116 |
Remote Similarity | 0.6966 | NPC35996 |
Remote Similarity | 0.6957 | NPC244509 |
Remote Similarity | 0.6946 | NPC66490 |
Remote Similarity | 0.6943 | NPC16188 |
Remote Similarity | 0.6937 | NPC262166 |
TTD   | DIB006460 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 800.47 |
ALogP   | -2.6921 |
MLogP   | 3.33 |
XLogP   | 3.502 |
HDA   | 20 |
HBD   | 12 |
Rotatable Bonds   | 30 |
TPSA   | 344.36 |
RO5 Violation   | 3 |