Drug ID:   | NPD7828 |
Drug Name:   | Org-30035 |
Molecular Formula:   | C33H47N7O9S |
Canonical SMILES:   | NCCCC[C@H](C(=N[C@H](C(=O)O)Cc1ccccc1)O)N=C([C@@H](N=C([C@@H](N=C(CN=C(CN)O)O)Cc1ccccc1)O)CCS(=O)(=O)C)O |
Standard InCHI:   | InChI=1S/C33H47N7O9S/c1-50(48,49)17-15-25(39-32(45)26(18-22-10-4-2-5-11-22)37-29(42)21-36-28(41)20-35)31(44)38-24(14-8-9-16-34)30(43)40-27(33(46)47)19-23-12-6-3-7-13-23/h2-7,10-13,24-27H,8-9,14-21,34-35H2,1H3,(H,36,41)(H,37,42)(H,38,44)(H,39,45)(H,40,43)(H,46,47)/t24-,25+,26+,27+/m1/s1 |
Standard InCHIKey:   | PPHNGCFEVHDHFE-WKAQUBQDSA-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 | 0.8512 | NPC474584 |
High Similarity | 0.85 | NPC319579 |
Intermediate Similarity | 0.8056 | NPC286551 |
Intermediate Similarity | 0.8031 | NPC254088 |
Intermediate Similarity | 0.803 | NPC477937 |
Intermediate Similarity | 0.8017 | NPC327481 |
Intermediate Similarity | 0.7984 | NPC329011 |
Intermediate Similarity | 0.7939 | NPC35996 |
Intermediate Similarity | 0.7917 | NPC164859 |
Intermediate Similarity | 0.7874 | NPC197470 |
Intermediate Similarity | 0.782 | NPC47667 |
Intermediate Similarity | 0.7778 | NPC105717 |
Intermediate Similarity | 0.7752 | NPC169328 |
Intermediate Similarity | 0.7714 | NPC132636 |
Intermediate Similarity | 0.7692 | NPC322878 |
Intermediate Similarity | 0.7692 | NPC310467 |
Intermediate Similarity | 0.7667 | NPC12730 |
Intermediate Similarity | 0.7576 | NPC45777 |
Intermediate Similarity | 0.7576 | NPC477061 |
Intermediate Similarity | 0.7576 | NPC478014 |
Intermediate Similarity | 0.7576 | NPC478015 |
Intermediate Similarity | 0.7576 | NPC478016 |
Intermediate Similarity | 0.7557 | NPC314992 |
Intermediate Similarity | 0.75 | NPC293628 |
Intermediate Similarity | 0.75 | NPC10781 |
Intermediate Similarity | 0.75 | NPC122493 |
Intermediate Similarity | 0.7482 | NPC326966 |
Intermediate Similarity | 0.7464 | NPC300315 |
Intermediate Similarity | 0.7464 | NPC325651 |
Intermediate Similarity | 0.7424 | NPC470546 |
Intermediate Similarity | 0.7424 | NPC237420 |
Intermediate Similarity | 0.7405 | NPC2265 |
Intermediate Similarity | 0.7391 | NPC111428 |
Intermediate Similarity | 0.7388 | NPC71684 |
Intermediate Similarity | 0.736 | NPC67043 |
Intermediate Similarity | 0.7355 | NPC324569 |
Intermediate Similarity | 0.7355 | NPC475439 |
Intermediate Similarity | 0.7355 | NPC473501 |
Intermediate Similarity | 0.7348 | NPC470545 |
Intermediate Similarity | 0.7299 | NPC4974 |
Intermediate Similarity | 0.7273 | NPC25565 |
Intermediate Similarity | 0.7273 | NPC470544 |
Intermediate Similarity | 0.7203 | NPC314835 |
Intermediate Similarity | 0.7192 | NPC468984 |
Intermediate Similarity | 0.7185 | NPC190663 |
Intermediate Similarity | 0.7183 | NPC244866 |
Intermediate Similarity | 0.7174 | NPC101719 |
Intermediate Similarity | 0.7163 | NPC255447 |
Intermediate Similarity | 0.7162 | NPC314114 |
Intermediate Similarity | 0.7143 | NPC473322 |
Intermediate Similarity | 0.7121 | NPC33742 |
Intermediate Similarity | 0.7113 | NPC246913 |
Intermediate Similarity | 0.7101 | NPC222466 |
Intermediate Similarity | 0.708 | NPC160493 |
Intermediate Similarity | 0.7073 | NPC153554 |
Intermediate Similarity | 0.7073 | NPC311242 |
Intermediate Similarity | 0.7071 | NPC210950 |
Intermediate Similarity | 0.7071 | NPC199738 |
Intermediate Similarity | 0.7063 | NPC471317 |
Intermediate Similarity | 0.7045 | NPC35850 |
Intermediate Similarity | 0.7045 | NPC276949 |
Intermediate Similarity | 0.7013 | NPC469903 |
Remote Similarity | 0.6959 | NPC161069 |
Remote Similarity | 0.6957 | NPC27581 |
Remote Similarity | 0.6934 | NPC200964 |
Remote Similarity | 0.6934 | NPC80150 |
Remote Similarity | 0.6918 | NPC127741 |
Remote Similarity | 0.6911 | NPC161972 |
Remote Similarity | 0.6911 | NPC303045 |
Remote Similarity | 0.6908 | NPC13470 |
Remote Similarity | 0.6883 | NPC122590 |
Remote Similarity | 0.688 | NPC322598 |
Remote Similarity | 0.6875 | NPC224610 |
Remote Similarity | 0.6875 | NPC113326 |
Remote Similarity | 0.6875 | NPC88267 |
Remote Similarity | 0.6875 | NPC194390 |
Remote Similarity | 0.6871 | NPC89489 |
Remote Similarity | 0.6867 | NPC209509 |
Remote Similarity | 0.6853 | NPC200589 |
Remote Similarity | 0.6842 | NPC273814 |
Remote Similarity | 0.6835 | NPC469243 |
Remote Similarity | 0.6835 | NPC469902 |
Remote Similarity | 0.6835 | NPC471527 |
Remote Similarity | 0.6833 | NPC325441 |
Remote Similarity | 0.6829 | NPC318930 |
Remote Similarity | 0.6829 | NPC317362 |
Remote Similarity | 0.6829 | NPC317725 |
Remote Similarity | 0.6829 | NPC326407 |
Remote Similarity | 0.6803 | NPC226438 |
Remote Similarity | 0.6803 | NPC43755 |
Remote Similarity | 0.6776 | NPC138775 |
Remote Similarity | 0.6739 | NPC319950 |
Remote Similarity | 0.6738 | NPC22746 |
Remote Similarity | 0.6733 | NPC91953 |
Remote Similarity | 0.6733 | NPC139326 |
Remote Similarity | 0.673 | NPC475544 |
Remote Similarity | 0.6721 | NPC172128 |
Remote Similarity | 0.6721 | NPC258627 |
Remote Similarity | 0.6715 | NPC476440 |
Remote Similarity | 0.6711 | NPC163392 |
Remote Similarity | 0.6711 | NPC239762 |
Remote Similarity | 0.6708 | NPC223207 |
Remote Similarity | 0.6689 | NPC476978 |
Remote Similarity | 0.6689 | NPC52748 |
Remote Similarity | 0.6688 | NPC2501 |
Remote Similarity | 0.6688 | NPC283783 |
Remote Similarity | 0.6667 | NPC6975 |
Remote Similarity | 0.6667 | NPC263493 |
Remote Similarity | 0.6667 | NPC202613 |
Remote Similarity | 0.6667 | NPC296712 |
Remote Similarity | 0.6667 | NPC197921 |
Remote Similarity | 0.6667 | NPC269398 |
Remote Similarity | 0.6667 | NPC473341 |
Remote Similarity | 0.6667 | NPC304074 |
Remote Similarity | 0.6667 | NPC471771 |
Remote Similarity | 0.6667 | NPC290755 |
Remote Similarity | 0.6645 | NPC5620 |
Remote Similarity | 0.6645 | NPC315266 |
Remote Similarity | 0.6644 | NPC45191 |
Remote Similarity | 0.6643 | NPC136453 |
Remote Similarity | 0.6642 | NPC239357 |
Remote Similarity | 0.6641 | NPC191215 |
Remote Similarity | 0.6641 | NPC274089 |
Remote Similarity | 0.6623 | NPC197682 |
Remote Similarity | 0.6623 | NPC316202 |
Remote Similarity | 0.6623 | NPC469360 |
Remote Similarity | 0.6621 | NPC478147 |
Remote Similarity | 0.662 | NPC476241 |
Remote Similarity | 0.662 | NPC476260 |
Remote Similarity | 0.6619 | NPC283760 |
Remote Similarity | 0.6613 | NPC323164 |
Remote Similarity | 0.6605 | NPC63931 |
Remote Similarity | 0.6604 | NPC324850 |
Remote Similarity | 0.6601 | NPC262077 |
Remote Similarity | 0.66 | NPC476259 |
Remote Similarity | 0.66 | NPC46098 |
Remote Similarity | 0.66 | NPC307357 |
Remote Similarity | 0.66 | NPC268841 |
Remote Similarity | 0.6597 | NPC89923 |
Remote Similarity | 0.6597 | NPC105114 |
Remote Similarity | 0.6597 | NPC71933 |
Remote Similarity | 0.6597 | NPC319766 |
Remote Similarity | 0.6597 | NPC239990 |
Remote Similarity | 0.6597 | NPC152850 |
Remote Similarity | 0.6585 | NPC74936 |
Remote Similarity | 0.6585 | NPC141139 |
Remote Similarity | 0.6585 | NPC159178 |
Remote Similarity | 0.6585 | NPC121872 |
Remote Similarity | 0.6585 | NPC471307 |
Remote Similarity | 0.6585 | NPC78041 |
Remote Similarity | 0.6585 | NPC469904 |
Remote Similarity | 0.6585 | NPC209764 |
Remote Similarity | 0.6582 | NPC473580 |
Remote Similarity | 0.6577 | NPC471264 |
Remote Similarity | 0.6577 | NPC6570 |
Remote Similarity | 0.6577 | NPC68865 |
Remote Similarity | 0.6577 | NPC471265 |
Remote Similarity | 0.6575 | NPC130309 |
Remote Similarity | 0.6573 | NPC476179 |
Remote Similarity | 0.6573 | NPC476125 |
Remote Similarity | 0.6556 | NPC168113 |
Remote Similarity | 0.6545 | NPC198254 |
Remote Similarity | 0.6545 | NPC274198 |
Remote Similarity | 0.6543 | NPC471053 |
Remote Similarity | 0.6543 | NPC471052 |
Remote Similarity | 0.6543 | NPC471051 |
Remote Similarity | 0.6538 | NPC475168 |
Remote Similarity | 0.6538 | NPC7817 |
Remote Similarity | 0.6536 | NPC471680 |
Remote Similarity | 0.6533 | NPC178662 |
Remote Similarity | 0.6533 | NPC470884 |
Remote Similarity | 0.6533 | NPC476133 |
Remote Similarity | 0.6533 | NPC98424 |
Remote Similarity | 0.6533 | NPC92784 |
Remote Similarity | 0.6533 | NPC287358 |
Remote Similarity | 0.6525 | NPC202521 |
Remote Similarity | 0.6522 | NPC188867 |
Remote Similarity | 0.6522 | NPC14672 |
Remote Similarity | 0.6522 | NPC106551 |
Remote Similarity | 0.6522 | NPC285926 |
Remote Similarity | 0.6522 | NPC473003 |
Remote Similarity | 0.6522 | NPC281686 |
Remote Similarity | 0.6522 | NPC315276 |
Remote Similarity | 0.6519 | NPC473002 |
Remote Similarity | 0.6516 | NPC471820 |
Remote Similarity | 0.6516 | NPC471821 |
Remote Similarity | 0.6515 | NPC473498 |
Remote Similarity | 0.6513 | NPC77905 |
Remote Similarity | 0.6513 | NPC176226 |
Remote Similarity | 0.6508 | NPC58674 |
Remote Similarity | 0.6504 | NPC470877 |
Remote Similarity | 0.6503 | NPC217804 |
Remote Similarity | 0.6503 | NPC210377 |
Remote Similarity | 0.6503 | NPC22883 |
Remote Similarity | 0.6503 | NPC5719 |
Remote Similarity | 0.6503 | NPC189116 |
Remote Similarity | 0.65 | NPC56635 |
Remote Similarity | 0.6497 | NPC300443 |
Remote Similarity | 0.6496 | NPC471318 |
Remote Similarity | 0.649 | NPC48202 |
TTD   | DIB003779 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 717.32 |
ALogP   | -4.5065 |
MLogP   | 3.22 |
XLogP   | 1.561 |
HDA   | 16 |
HBD   | 8 |
Rotatable Bonds   | 31 |
TPSA   | 294.81 |
RO5 Violation   | 3 |