Drug ID:   | NPD4565 |
Drug Name:   | |
Molecular Formula:   | C21H25N5O6 |
Canonical SMILES:   | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCC1CNc2c(C1)c(O)nc(=N)[nH]2 |
Standard InCHI:   | InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12?,15-/m0/s1 |
Standard InCHIKey:   | ZUQBAQVRAURMCL-CVRLYYSRSA-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 | 0.8313 | NPC248862 |
Intermediate Similarity | 0.8313 | NPC328611 |
Intermediate Similarity | 0.8214 | NPC14849 |
Intermediate Similarity | 0.8166 | NPC182057 |
Intermediate Similarity | 0.8166 | NPC131450 |
Intermediate Similarity | 0.8166 | NPC147298 |
Intermediate Similarity | 0.7337 | NPC24617 |
Intermediate Similarity | 0.7294 | NPC114806 |
Intermediate Similarity | 0.7289 | NPC300443 |
Intermediate Similarity | 0.7256 | NPC311658 |
Intermediate Similarity | 0.7241 | NPC66490 |
Intermediate Similarity | 0.7176 | NPC84317 |
Intermediate Similarity | 0.7143 | NPC132636 |
Intermediate Similarity | 0.7125 | NPC314835 |
Intermediate Similarity | 0.7093 | NPC154478 |
Intermediate Similarity | 0.7051 | NPC477937 |
Intermediate Similarity | 0.7049 | NPC235194 |
Remote Similarity | 0.6988 | NPC314114 |
Remote Similarity | 0.6974 | NPC471155 |
Remote Similarity | 0.6974 | NPC472538 |
Remote Similarity | 0.6971 | NPC189116 |
Remote Similarity | 0.6971 | NPC113056 |
Remote Similarity | 0.6971 | NPC138293 |
Remote Similarity | 0.6941 | NPC473341 |
Remote Similarity | 0.6939 | NPC270241 |
Remote Similarity | 0.6936 | NPC1390 |
Remote Similarity | 0.6936 | NPC62104 |
Remote Similarity | 0.6923 | NPC225400 |
Remote Similarity | 0.6888 | NPC470786 |
Remote Similarity | 0.686 | NPC469903 |
Remote Similarity | 0.6855 | NPC111428 |
Remote Similarity | 0.6816 | NPC274198 |
Remote Similarity | 0.6816 | NPC198254 |
Remote Similarity | 0.6805 | NPC478039 |
Remote Similarity | 0.6788 | NPC238412 |
Remote Similarity | 0.6788 | NPC106118 |
Remote Similarity | 0.6782 | NPC147983 |
Remote Similarity | 0.6782 | NPC177996 |
Remote Similarity | 0.678 | NPC5719 |
Remote Similarity | 0.678 | NPC210377 |
Remote Similarity | 0.678 | NPC217804 |
Remote Similarity | 0.678 | NPC22883 |
Remote Similarity | 0.6758 | NPC196243 |
Remote Similarity | 0.6742 | NPC15068 |
Remote Similarity | 0.6731 | NPC71684 |
Remote Similarity | 0.6722 | NPC276506 |
Remote Similarity | 0.6711 | NPC33742 |
Remote Similarity | 0.6705 | NPC469902 |
Remote Similarity | 0.6704 | NPC63040 |
Remote Similarity | 0.6703 | NPC473404 |
Remote Similarity | 0.6689 | NPC474584 |
Remote Similarity | 0.6686 | NPC324850 |
Remote Similarity | 0.6667 | NPC101719 |
Remote Similarity | 0.6667 | NPC13470 |
Remote Similarity | 0.6632 | NPC471195 |
Remote Similarity | 0.6632 | NPC471196 |
Remote Similarity | 0.6627 | NPC77992 |
Remote Similarity | 0.6625 | NPC322433 |
Remote Similarity | 0.661 | NPC469243 |
Remote Similarity | 0.6604 | NPC222466 |
Remote Similarity | 0.6604 | NPC22746 |
Remote Similarity | 0.6592 | NPC223207 |
Remote Similarity | 0.6587 | NPC48202 |
Remote Similarity | 0.6575 | NPC469904 |
Remote Similarity | 0.6575 | NPC129486 |
Remote Similarity | 0.6575 | NPC473000 |
Remote Similarity | 0.6573 | NPC68650 |
Remote Similarity | 0.6571 | NPC473580 |
Remote Similarity | 0.657 | NPC2501 |
Remote Similarity | 0.6566 | NPC295548 |
Remote Similarity | 0.6557 | NPC475532 |
Remote Similarity | 0.6556 | NPC304074 |
Remote Similarity | 0.6556 | NPC290755 |
Remote Similarity | 0.6556 | NPC471771 |
Remote Similarity | 0.6556 | NPC319579 |
Remote Similarity | 0.6553 | NPC248601 |
Remote Similarity | 0.6552 | NPC122590 |
Remote Similarity | 0.6545 | NPC240130 |
Remote Similarity | 0.6545 | NPC61332 |
Remote Similarity | 0.6524 | NPC325479 |
Remote Similarity | 0.6522 | NPC165285 |
Remote Similarity | 0.6517 | NPC475544 |
Remote Similarity | 0.6517 | NPC473003 |
Remote Similarity | 0.6516 | NPC315276 |
Remote Similarity | 0.6516 | NPC285926 |
Remote Similarity | 0.6516 | NPC14672 |
Remote Similarity | 0.6516 | NPC239357 |
Remote Similarity | 0.6513 | NPC471199 |
Remote Similarity | 0.6509 | NPC77905 |
Remote Similarity | 0.6508 | NPC307396 |
Remote Similarity | 0.6488 | NPC239762 |
Remote Similarity | 0.6488 | NPC163392 |
Remote Similarity | 0.6474 | NPC470545 |
Remote Similarity | 0.6471 | NPC52748 |
Remote Similarity | 0.6471 | NPC153554 |
Remote Similarity | 0.6463 | NPC255447 |
Remote Similarity | 0.6456 | NPC200964 |
Remote Similarity | 0.6446 | NPC474473 |
Remote Similarity | 0.6443 | NPC302715 |
Remote Similarity | 0.6443 | NPC67043 |
Remote Similarity | 0.6442 | NPC311753 |
Remote Similarity | 0.6442 | NPC473322 |
Remote Similarity | 0.6437 | NPC475168 |
Remote Similarity | 0.6437 | NPC7817 |
Remote Similarity | 0.6436 | NPC285192 |
Remote Similarity | 0.6433 | NPC220698 |
Remote Similarity | 0.6433 | NPC315266 |
Remote Similarity | 0.6433 | NPC470546 |
Remote Similarity | 0.6432 | NPC17698 |
Remote Similarity | 0.6429 | NPC472541 |
Remote Similarity | 0.6429 | NPC472542 |
Remote Similarity | 0.6425 | NPC469901 |
Remote Similarity | 0.6425 | NPC471197 |
Remote Similarity | 0.6425 | NPC276430 |
Remote Similarity | 0.642 | NPC470902 |
Remote Similarity | 0.642 | NPC473002 |
Remote Similarity | 0.6414 | NPC477551 |
Remote Similarity | 0.6412 | NPC43477 |
Remote Similarity | 0.641 | NPC470544 |
Remote Similarity | 0.6405 | NPC329011 |
Remote Similarity | 0.64 | NPC327481 |
Remote Similarity | 0.6394 | NPC471198 |
Remote Similarity | 0.6393 | NPC280022 |
Remote Similarity | 0.6378 | NPC472539 |
Remote Similarity | 0.6378 | NPC472540 |
Remote Similarity | 0.6378 | NPC470787 |
Remote Similarity | 0.6364 | NPC473001 |
Remote Similarity | 0.6359 | NPC46009 |
Remote Similarity | 0.6358 | NPC135121 |
Remote Similarity | 0.6354 | NPC471053 |
Remote Similarity | 0.6354 | NPC471051 |
Remote Similarity | 0.6354 | NPC471052 |
Remote Similarity | 0.6354 | NPC94862 |
Remote Similarity | 0.6352 | NPC27833 |
Remote Similarity | 0.6344 | NPC477462 |
Remote Similarity | 0.6337 | NPC5620 |
Remote Similarity | 0.6337 | NPC313867 |
Remote Similarity | 0.6337 | NPC209509 |
Remote Similarity | 0.6337 | NPC316008 |
Remote Similarity | 0.6335 | NPC6975 |
Remote Similarity | 0.6333 | NPC471527 |
Remote Similarity | 0.633 | NPC194671 |
Remote Similarity | 0.633 | NPC119652 |
Remote Similarity | 0.633 | NPC97526 |
Remote Similarity | 0.633 | NPC269750 |
Remote Similarity | 0.6324 | NPC355 |
Remote Similarity | 0.6323 | NPC276949 |
Remote Similarity | 0.6323 | NPC35850 |
Remote Similarity | 0.6322 | NPC471820 |
Remote Similarity | 0.6322 | NPC471821 |
Remote Similarity | 0.6321 | NPC102959 |
Remote Similarity | 0.6316 | NPC161069 |
Remote Similarity | 0.6313 | NPC477552 |
Remote Similarity | 0.6313 | NPC477550 |
Remote Similarity | 0.631 | NPC469900 |
Remote Similarity | 0.6309 | NPC164859 |
Remote Similarity | 0.6301 | NPC314358 |
Remote Similarity | 0.6294 | NPC477639 |
Remote Similarity | 0.629 | NPC306804 |
Remote Similarity | 0.6289 | NPC60516 |
Remote Similarity | 0.6284 | NPC61004 |
Remote Similarity | 0.6279 | NPC476978 |
Remote Similarity | 0.6279 | NPC315283 |
Remote Similarity | 0.6279 | NPC314388 |
Remote Similarity | 0.6269 | NPC473815 |
Remote Similarity | 0.6265 | NPC126458 |
Remote Similarity | 0.6257 | NPC263493 |
Remote Similarity | 0.6257 | NPC269398 |
Remote Similarity | 0.625 | NPC141050 |
Remote Similarity | 0.6244 | NPC477638 |
Remote Similarity | 0.6244 | NPC477632 |
Remote Similarity | 0.6243 | NPC471680 |
Remote Similarity | 0.6243 | NPC477217 |
Remote Similarity | 0.6243 | NPC201244 |
Remote Similarity | 0.6242 | NPC197470 |
Remote Similarity | 0.6235 | NPC98424 |
Remote Similarity | 0.6235 | NPC474082 |
Remote Similarity | 0.6235 | NPC92784 |
Remote Similarity | 0.6235 | NPC476133 |
Remote Similarity | 0.6235 | NPC122553 |
Remote Similarity | 0.6235 | NPC287358 |
Remote Similarity | 0.6235 | NPC175726 |
Remote Similarity | 0.6235 | NPC178662 |
Remote Similarity | 0.6235 | NPC470884 |
Remote Similarity | 0.6235 | NPC35996 |
Remote Similarity | 0.6232 | NPC471194 |
Remote Similarity | 0.6232 | NPC471193 |
Remote Similarity | 0.6229 | NPC246412 |
Remote Similarity | 0.6222 | NPC297145 |
Remote Similarity | 0.6222 | NPC197743 |
Remote Similarity | 0.6221 | NPC468984 |
Remote Similarity | 0.6221 | NPC139326 |
Remote Similarity | 0.6216 | NPC315388 |
Remote Similarity | 0.6211 | NPC202521 |
Remote Similarity | 0.6209 | NPC73655 |
Remote Similarity | 0.6209 | NPC73644 |
Remote Similarity | 0.6205 | NPC200589 |
Remote Similarity | 0.6193 | NPC129666 |
Remote Similarity | 0.6193 | NPC254798 |
Remote Similarity | 0.6188 | NPC469898 |
Molecular Weight   | 443.18 |
ALogP   | -2.0049 |
MLogP   | 2.56 |
XLogP   | 2.57 |
HDA   | 11 |
HBD   | 7 |
Rotatable Bonds   | 13 |
TPSA   | 184.2 |
RO5 Violation   | 2 |