Drug ID:   | NPD7232 |
Drug Name:   | A-70826 |
Molecular Formula:   | C29H33F3N6O5 |
Canonical SMILES:   | CCC[C@@H](C(=NC1CCN(C1)c1nc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O)O)N=C([C@H](CCC)N)O |
Standard InCHI:   | InChI=1S/C29H33F3N6O5/c1-3-5-21(33)27(40)35-22(6-4-2)28(41)34-16-9-10-37(13-16)26-20(32)12-17-24(39)18(29(42)43)14-38(25(17)36-26)23-8-7-15(30)11-19(23)31/h7-8,11-12,14,16,21-22H,3-6,9-10,13,33H2,1-2H3,(H,34,41)(H,35,40)(H,42,43)/t16?,21-,22-/m0/s1 |
Standard InCHIKey:   | QFQGBFRGILVSNY-LALCZMHNSA-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 |
---|---|---|
Intermediate Similarity | 0.8457 | NPC285923 |
Intermediate Similarity | 0.7624 | NPC202812 |
Intermediate Similarity | 0.7442 | NPC147983 |
Intermediate Similarity | 0.7442 | NPC177996 |
Intermediate Similarity | 0.7383 | NPC6865 |
Intermediate Similarity | 0.7383 | NPC153980 |
Intermediate Similarity | 0.7336 | NPC72956 |
Intermediate Similarity | 0.7264 | NPC471191 |
Intermediate Similarity | 0.7245 | NPC318183 |
Intermediate Similarity | 0.7222 | NPC471193 |
Intermediate Similarity | 0.7222 | NPC471194 |
Intermediate Similarity | 0.7202 | NPC471192 |
Intermediate Similarity | 0.7157 | NPC292265 |
Intermediate Similarity | 0.715 | NPC471155 |
Intermediate Similarity | 0.715 | NPC243850 |
Intermediate Similarity | 0.7143 | NPC476341 |
Intermediate Similarity | 0.7116 | NPC270241 |
Intermediate Similarity | 0.7103 | NPC225400 |
Intermediate Similarity | 0.707 | NPC470786 |
Intermediate Similarity | 0.707 | NPC472538 |
Intermediate Similarity | 0.7033 | NPC19692 |
Intermediate Similarity | 0.7033 | NPC220151 |
Intermediate Similarity | 0.701 | NPC21429 |
Intermediate Similarity | 0.7 | NPC472116 |
Remote Similarity | 0.6995 | NPC471944 |
Remote Similarity | 0.6977 | NPC473376 |
Remote Similarity | 0.6957 | NPC175474 |
Remote Similarity | 0.6919 | NPC472293 |
Remote Similarity | 0.6901 | NPC106118 |
Remote Similarity | 0.6897 | NPC219336 |
Remote Similarity | 0.6872 | NPC74619 |
Remote Similarity | 0.686 | NPC141612 |
Remote Similarity | 0.686 | NPC17273 |
Remote Similarity | 0.686 | NPC135601 |
Remote Similarity | 0.6858 | NPC220851 |
Remote Similarity | 0.6852 | NPC295548 |
Remote Similarity | 0.6847 | NPC14849 |
Remote Similarity | 0.6847 | NPC183662 |
Remote Similarity | 0.6847 | NPC217372 |
Remote Similarity | 0.6847 | NPC15573 |
Remote Similarity | 0.684 | NPC472539 |
Remote Similarity | 0.684 | NPC470787 |
Remote Similarity | 0.684 | NPC472540 |
Remote Similarity | 0.6827 | NPC472323 |
Remote Similarity | 0.6825 | NPC247735 |
Remote Similarity | 0.6825 | NPC269886 |
Remote Similarity | 0.6825 | NPC472210 |
Remote Similarity | 0.6825 | NPC472295 |
Remote Similarity | 0.6825 | NPC81802 |
Remote Similarity | 0.6822 | NPC472297 |
Remote Similarity | 0.6822 | NPC472296 |
Remote Similarity | 0.6808 | NPC472541 |
Remote Similarity | 0.6808 | NPC472542 |
Remote Similarity | 0.6802 | NPC54744 |
Remote Similarity | 0.6794 | NPC102338 |
Remote Similarity | 0.6794 | NPC111602 |
Remote Similarity | 0.6794 | NPC63199 |
Remote Similarity | 0.6794 | NPC196251 |
Remote Similarity | 0.6786 | NPC471197 |
Remote Similarity | 0.6784 | NPC471130 |
Remote Similarity | 0.6777 | NPC472292 |
Remote Similarity | 0.6776 | NPC474916 |
Remote Similarity | 0.6776 | NPC52557 |
Remote Similarity | 0.6767 | NPC89987 |
Remote Similarity | 0.6763 | NPC46895 |
Remote Similarity | 0.6763 | NPC203635 |
Remote Similarity | 0.6763 | NPC470003 |
Remote Similarity | 0.6762 | NPC314333 |
Remote Similarity | 0.6761 | NPC102592 |
Remote Similarity | 0.6761 | NPC245916 |
Remote Similarity | 0.6761 | NPC79356 |
Remote Similarity | 0.6756 | NPC471198 |
Remote Similarity | 0.6754 | NPC229893 |
Remote Similarity | 0.6751 | NPC154478 |
Remote Similarity | 0.6749 | NPC328611 |
Remote Similarity | 0.6746 | NPC473815 |
Remote Similarity | 0.6735 | NPC84317 |
Remote Similarity | 0.6732 | NPC131450 |
Remote Similarity | 0.6732 | NPC147298 |
Remote Similarity | 0.6732 | NPC182057 |
Remote Similarity | 0.6731 | NPC133003 |
Remote Similarity | 0.6729 | NPC471199 |
Remote Similarity | 0.6727 | NPC116555 |
Remote Similarity | 0.6727 | NPC285192 |
Remote Similarity | 0.6716 | NPC475607 |
Remote Similarity | 0.6715 | NPC243058 |
Remote Similarity | 0.6713 | NPC249150 |
Remote Similarity | 0.6713 | NPC49196 |
Remote Similarity | 0.6713 | NPC79129 |
Remote Similarity | 0.6713 | NPC81654 |
Remote Similarity | 0.6713 | NPC195461 |
Remote Similarity | 0.6713 | NPC313985 |
Remote Similarity | 0.6699 | NPC15840 |
Remote Similarity | 0.6699 | NPC469896 |
Remote Similarity | 0.6699 | NPC73994 |
Remote Similarity | 0.6699 | NPC235684 |
Remote Similarity | 0.6699 | NPC88110 |
Remote Similarity | 0.6698 | NPC50503 |
Remote Similarity | 0.6696 | NPC272174 |
Remote Similarity | 0.6683 | NPC474081 |
Remote Similarity | 0.6683 | NPC88970 |
Remote Similarity | 0.6682 | NPC472112 |
Remote Similarity | 0.6682 | NPC98864 |
Remote Similarity | 0.6681 | NPC248601 |
Remote Similarity | 0.6681 | NPC64216 |
Remote Similarity | 0.6667 | NPC469529 |
Remote Similarity | 0.6667 | NPC248862 |
Remote Similarity | 0.6667 | NPC475594 |
Remote Similarity | 0.6667 | NPC113626 |
Remote Similarity | 0.6667 | NPC469938 |
Remote Similarity | 0.6667 | NPC314648 |
Remote Similarity | 0.6667 | NPC474896 |
Remote Similarity | 0.6651 | NPC57398 |
Remote Similarity | 0.6651 | NPC117244 |
Remote Similarity | 0.6651 | NPC316141 |
Remote Similarity | 0.6651 | NPC141454 |
Remote Similarity | 0.6651 | NPC473763 |
Remote Similarity | 0.665 | NPC256268 |
Remote Similarity | 0.6638 | NPC31097 |
Remote Similarity | 0.6636 | NPC312870 |
Remote Similarity | 0.6636 | NPC128265 |
Remote Similarity | 0.6636 | NPC199851 |
Remote Similarity | 0.6636 | NPC294909 |
Remote Similarity | 0.6636 | NPC254240 |
Remote Similarity | 0.6635 | NPC159125 |
Remote Similarity | 0.6634 | NPC267885 |
Remote Similarity | 0.662 | NPC102008 |
Remote Similarity | 0.662 | NPC248782 |
Remote Similarity | 0.6619 | NPC90415 |
Remote Similarity | 0.6618 | NPC475685 |
Remote Similarity | 0.6618 | NPC91179 |
Remote Similarity | 0.6618 | NPC61011 |
Remote Similarity | 0.6611 | NPC171393 |
Remote Similarity | 0.6611 | NPC295452 |
Remote Similarity | 0.6609 | NPC116622 |
Remote Similarity | 0.6604 | NPC324091 |
Remote Similarity | 0.6604 | NPC329858 |
Remote Similarity | 0.6603 | NPC258480 |
Remote Similarity | 0.6602 | NPC219848 |
Remote Similarity | 0.6595 | NPC157931 |
Remote Similarity | 0.6593 | NPC62995 |
Remote Similarity | 0.6593 | NPC476114 |
Remote Similarity | 0.659 | NPC241024 |
Remote Similarity | 0.659 | NPC192674 |
Remote Similarity | 0.6588 | NPC278434 |
Remote Similarity | 0.6585 | NPC110500 |
Remote Similarity | 0.6585 | NPC149155 |
Remote Similarity | 0.6585 | NPC203468 |
Remote Similarity | 0.6577 | NPC71238 |
Remote Similarity | 0.6575 | NPC143977 |
Remote Similarity | 0.6574 | NPC473814 |
Remote Similarity | 0.6574 | NPC78767 |
Remote Similarity | 0.6573 | NPC129909 |
Remote Similarity | 0.657 | NPC126709 |
Remote Similarity | 0.657 | NPC475761 |
Remote Similarity | 0.657 | NPC248041 |
Remote Similarity | 0.657 | NPC283219 |
Remote Similarity | 0.657 | NPC474041 |
Remote Similarity | 0.6567 | NPC189116 |
Remote Similarity | 0.6567 | NPC471762 |
Remote Similarity | 0.6564 | NPC244425 |
Remote Similarity | 0.6564 | NPC15384 |
Remote Similarity | 0.6562 | NPC54981 |
Remote Similarity | 0.6561 | NPC313796 |
Remote Similarity | 0.6561 | NPC313345 |
Remote Similarity | 0.6561 | NPC315638 |
Remote Similarity | 0.6561 | NPC314855 |
Remote Similarity | 0.6558 | NPC289299 |
Remote Similarity | 0.6558 | NPC57994 |
Remote Similarity | 0.6558 | NPC93390 |
Remote Similarity | 0.6557 | NPC321708 |
Remote Similarity | 0.6557 | NPC221873 |
Remote Similarity | 0.6555 | NPC143533 |
Remote Similarity | 0.6553 | NPC476419 |
Remote Similarity | 0.6547 | NPC478158 |
Remote Similarity | 0.6545 | NPC165599 |
Remote Similarity | 0.6542 | NPC472113 |
Remote Similarity | 0.6542 | NPC55493 |
Remote Similarity | 0.654 | NPC478077 |
Remote Similarity | 0.6535 | NPC281049 |
Remote Similarity | 0.6535 | NPC82070 |
Remote Similarity | 0.6532 | NPC315545 |
Remote Similarity | 0.6532 | NPC314297 |
Remote Similarity | 0.6531 | NPC471536 |
Remote Similarity | 0.6526 | NPC83111 |
Remote Similarity | 0.6526 | NPC154339 |
Remote Similarity | 0.6524 | NPC476491 |
Remote Similarity | 0.6524 | NPC228835 |
Remote Similarity | 0.6522 | NPC14113 |
Remote Similarity | 0.6522 | NPC234987 |
Remote Similarity | 0.6522 | NPC145885 |
Remote Similarity | 0.6522 | NPC83774 |
Remote Similarity | 0.6522 | NPC84827 |
Remote Similarity | 0.652 | NPC322064 |
Remote Similarity | 0.6518 | NPC234999 |
Remote Similarity | 0.6516 | NPC132539 |
Remote Similarity | 0.6514 | NPC103361 |
Remote Similarity | 0.6512 | NPC267343 |
Remote Similarity | 0.6509 | NPC17059 |
Remote Similarity | 0.6504 | NPC282247 |
TTD   | DIB016837 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 602.25 |
ALogP   | -1.9909 |
MLogP   | 3.11 |
XLogP   | 5.218 |
HDA   | 11 |
HBD   | 4 |
Rotatable Bonds   | 20 |
TPSA   | 164.94 |
RO5 Violation   | 3 |