Drug ID:   | NPD3608 |
Drug Name:   | |
Molecular Formula:   | C19H26N2O4S |
Canonical SMILES:   | SC(C(=N[C@H]1CCCC(N(C1=O)CC(=O)O)(C)C)O)Cc1ccccc1 |
Standard InCHI:   | InChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15?/m0/s1 |
Standard InCHIKey:   | YRSVDSQRGBYVIY-MLCCFXAWSA-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 | 0.8211 | NPC276949 |
Intermediate Similarity | 0.8211 | NPC35850 |
Intermediate Similarity | 0.8154 | NPC101719 |
Intermediate Similarity | 0.8095 | NPC470545 |
Intermediate Similarity | 0.8077 | NPC222466 |
Intermediate Similarity | 0.8031 | NPC470546 |
Intermediate Similarity | 0.8016 | NPC470544 |
Intermediate Similarity | 0.8 | NPC33742 |
Intermediate Similarity | 0.791 | NPC300315 |
Intermediate Similarity | 0.7907 | NPC200964 |
Intermediate Similarity | 0.7874 | NPC239357 |
Intermediate Similarity | 0.7857 | NPC468984 |
Intermediate Similarity | 0.7846 | NPC71684 |
Intermediate Similarity | 0.7836 | NPC473322 |
Intermediate Similarity | 0.7832 | NPC105717 |
Intermediate Similarity | 0.7786 | NPC269398 |
Intermediate Similarity | 0.7786 | NPC263493 |
Intermediate Similarity | 0.777 | NPC132636 |
Intermediate Similarity | 0.7746 | NPC322878 |
Intermediate Similarity | 0.7734 | NPC14672 |
Intermediate Similarity | 0.7734 | NPC315276 |
Intermediate Similarity | 0.7734 | NPC285926 |
Intermediate Similarity | 0.773 | NPC161069 |
Intermediate Similarity | 0.773 | NPC139326 |
Intermediate Similarity | 0.7727 | NPC6975 |
Intermediate Similarity | 0.7704 | NPC111428 |
Intermediate Similarity | 0.7622 | NPC5620 |
Intermediate Similarity | 0.7619 | NPC286551 |
Intermediate Similarity | 0.7591 | NPC255447 |
Intermediate Similarity | 0.7583 | NPC12730 |
Intermediate Similarity | 0.7576 | NPC202521 |
Intermediate Similarity | 0.7571 | NPC68865 |
Intermediate Similarity | 0.7571 | NPC127741 |
Intermediate Similarity | 0.7559 | NPC474584 |
Intermediate Similarity | 0.7552 | NPC476978 |
Intermediate Similarity | 0.7537 | NPC22746 |
Intermediate Similarity | 0.7518 | NPC470884 |
Intermediate Similarity | 0.7518 | NPC178662 |
Intermediate Similarity | 0.7518 | NPC476133 |
Intermediate Similarity | 0.7518 | NPC92784 |
Intermediate Similarity | 0.7518 | NPC89489 |
Intermediate Similarity | 0.7518 | NPC98424 |
Intermediate Similarity | 0.7517 | NPC329761 |
Intermediate Similarity | 0.7517 | NPC225648 |
Intermediate Similarity | 0.7517 | NPC138775 |
Intermediate Similarity | 0.75 | NPC476990 |
Intermediate Similarity | 0.75 | NPC319766 |
Intermediate Similarity | 0.75 | NPC322598 |
Intermediate Similarity | 0.75 | NPC209509 |
Intermediate Similarity | 0.7483 | NPC197682 |
Intermediate Similarity | 0.7465 | NPC476259 |
Intermediate Similarity | 0.7465 | NPC163392 |
Intermediate Similarity | 0.7465 | NPC239762 |
Intermediate Similarity | 0.7464 | NPC130309 |
Intermediate Similarity | 0.7447 | NPC471265 |
Intermediate Similarity | 0.7447 | NPC471264 |
Intermediate Similarity | 0.7429 | NPC248283 |
Intermediate Similarity | 0.7415 | NPC2501 |
Intermediate Similarity | 0.7415 | NPC13470 |
Intermediate Similarity | 0.7415 | NPC129666 |
Intermediate Similarity | 0.7413 | NPC168113 |
Intermediate Similarity | 0.741 | NPC246079 |
Intermediate Similarity | 0.7402 | NPC319579 |
Intermediate Similarity | 0.7398 | NPC164859 |
Intermediate Similarity | 0.7397 | NPC135121 |
Intermediate Similarity | 0.7397 | NPC145113 |
Intermediate Similarity | 0.7391 | NPC200589 |
Intermediate Similarity | 0.7388 | NPC252878 |
Intermediate Similarity | 0.7361 | NPC176226 |
Intermediate Similarity | 0.736 | NPC327481 |
Intermediate Similarity | 0.7348 | NPC310467 |
Intermediate Similarity | 0.7344 | NPC329011 |
Intermediate Similarity | 0.7343 | NPC46098 |
Intermediate Similarity | 0.7343 | NPC268841 |
Intermediate Similarity | 0.7343 | NPC307357 |
Intermediate Similarity | 0.7333 | NPC46427 |
Intermediate Similarity | 0.7333 | NPC474082 |
Intermediate Similarity | 0.7333 | NPC175726 |
Intermediate Similarity | 0.731 | NPC315283 |
Intermediate Similarity | 0.731 | NPC314388 |
Intermediate Similarity | 0.731 | NPC52748 |
Intermediate Similarity | 0.7299 | NPC477937 |
Intermediate Similarity | 0.7292 | NPC469426 |
Intermediate Similarity | 0.7292 | NPC469427 |
Intermediate Similarity | 0.728 | NPC67043 |
Intermediate Similarity | 0.7273 | NPC169328 |
Intermediate Similarity | 0.7267 | NPC122590 |
Intermediate Similarity | 0.726 | NPC477217 |
Intermediate Similarity | 0.726 | NPC313867 |
Intermediate Similarity | 0.726 | NPC316008 |
Intermediate Similarity | 0.726 | NPC201244 |
Intermediate Similarity | 0.726 | NPC315266 |
Intermediate Similarity | 0.726 | NPC471680 |
Intermediate Similarity | 0.7252 | NPC197470 |
Intermediate Similarity | 0.7239 | NPC302169 |
Intermediate Similarity | 0.723 | NPC240848 |
Intermediate Similarity | 0.7218 | NPC220698 |
Intermediate Similarity | 0.7211 | NPC314358 |
Intermediate Similarity | 0.7211 | NPC262077 |
Intermediate Similarity | 0.72 | NPC162104 |
Intermediate Similarity | 0.7194 | NPC469666 |
Intermediate Similarity | 0.7181 | NPC283783 |
Intermediate Similarity | 0.7143 | NPC473418 |
Intermediate Similarity | 0.7114 | NPC471821 |
Intermediate Similarity | 0.7114 | NPC471820 |
Intermediate Similarity | 0.7113 | NPC287401 |
Intermediate Similarity | 0.7111 | NPC27833 |
Intermediate Similarity | 0.7111 | NPC478016 |
Intermediate Similarity | 0.7111 | NPC478015 |
Intermediate Similarity | 0.7111 | NPC478014 |
Intermediate Similarity | 0.7087 | NPC45033 |
Intermediate Similarity | 0.7081 | NPC318930 |
Intermediate Similarity | 0.7081 | NPC317362 |
Intermediate Similarity | 0.7078 | NPC197743 |
Intermediate Similarity | 0.7078 | NPC297145 |
Intermediate Similarity | 0.7059 | NPC473580 |
Intermediate Similarity | 0.7059 | NPC469903 |
Intermediate Similarity | 0.705 | NPC136453 |
Intermediate Similarity | 0.7047 | NPC311658 |
Intermediate Similarity | 0.7015 | NPC254088 |
Intermediate Similarity | 0.7008 | NPC476198 |
Intermediate Similarity | 0.7 | NPC71933 |
Intermediate Similarity | 0.7 | NPC152850 |
Intermediate Similarity | 0.7 | NPC89923 |
Intermediate Similarity | 0.7 | NPC239990 |
Intermediate Similarity | 0.7 | NPC105114 |
Remote Similarity | 0.6985 | NPC190663 |
Remote Similarity | 0.6985 | NPC80150 |
Remote Similarity | 0.698 | NPC81026 |
Remote Similarity | 0.6975 | NPC326407 |
Remote Similarity | 0.6975 | NPC317725 |
Remote Similarity | 0.6963 | NPC314992 |
Remote Similarity | 0.6963 | NPC237420 |
Remote Similarity | 0.6957 | NPC35996 |
Remote Similarity | 0.6933 | NPC16188 |
Remote Similarity | 0.6928 | NPC473341 |
Remote Similarity | 0.6923 | NPC325479 |
Remote Similarity | 0.6918 | NPC242159 |
Remote Similarity | 0.6918 | NPC313694 |
Remote Similarity | 0.6913 | NPC266741 |
Remote Similarity | 0.6911 | NPC25565 |
Remote Similarity | 0.6908 | NPC324081 |
Remote Similarity | 0.6899 | NPC471051 |
Remote Similarity | 0.6899 | NPC471052 |
Remote Similarity | 0.6899 | NPC471053 |
Remote Similarity | 0.6897 | NPC314835 |
Remote Similarity | 0.6892 | NPC77905 |
Remote Similarity | 0.6891 | NPC325441 |
Remote Similarity | 0.6884 | NPC160493 |
Remote Similarity | 0.6883 | NPC39431 |
Remote Similarity | 0.6879 | NPC475544 |
Remote Similarity | 0.6879 | NPC469902 |
Remote Similarity | 0.6879 | NPC469243 |
Remote Similarity | 0.6863 | NPC233702 |
Remote Similarity | 0.6857 | NPC47667 |
Remote Similarity | 0.6857 | NPC4974 |
Remote Similarity | 0.6855 | NPC475439 |
Remote Similarity | 0.6855 | NPC473501 |
Remote Similarity | 0.6855 | NPC122493 |
Remote Similarity | 0.6855 | NPC10781 |
Remote Similarity | 0.6855 | NPC293628 |
Remote Similarity | 0.6855 | NPC324569 |
Remote Similarity | 0.6853 | NPC157311 |
Remote Similarity | 0.685 | NPC471317 |
Remote Similarity | 0.6849 | NPC43755 |
Remote Similarity | 0.6828 | NPC141050 |
Remote Similarity | 0.6815 | NPC2265 |
Remote Similarity | 0.6807 | NPC153554 |
Remote Similarity | 0.6806 | NPC257390 |
Remote Similarity | 0.6806 | NPC8761 |
Remote Similarity | 0.6806 | NPC44805 |
Remote Similarity | 0.6797 | NPC7817 |
Remote Similarity | 0.6797 | NPC475168 |
Remote Similarity | 0.6777 | NPC258627 |
Remote Similarity | 0.6772 | NPC471527 |
Remote Similarity | 0.6753 | NPC300443 |
Remote Similarity | 0.675 | NPC223207 |
Remote Similarity | 0.675 | NPC63931 |
Remote Similarity | 0.6728 | NPC315388 |
Remote Similarity | 0.6711 | NPC83790 |
Remote Similarity | 0.6711 | NPC128237 |
Remote Similarity | 0.671 | NPC202198 |
Remote Similarity | 0.6709 | NPC319320 |
Remote Similarity | 0.6709 | NPC1390 |
Remote Similarity | 0.6709 | NPC62104 |
Remote Similarity | 0.6709 | NPC287757 |
Remote Similarity | 0.6708 | NPC304074 |
Remote Similarity | 0.6708 | NPC471771 |
Remote Similarity | 0.6708 | NPC290755 |
Remote Similarity | 0.6694 | NPC303045 |
Remote Similarity | 0.6694 | NPC161972 |
Remote Similarity | 0.669 | NPC246913 |
Remote Similarity | 0.6667 | NPC473502 |
Remote Similarity | 0.6667 | NPC469901 |
Remote Similarity | 0.6667 | NPC323164 |
Remote Similarity | 0.6667 | NPC4910 |
Remote Similarity | 0.6667 | NPC319950 |
Remote Similarity | 0.6667 | NPC470902 |
Remote Similarity | 0.6646 | NPC323336 |
Remote Similarity | 0.6646 | NPC217804 |
Molecular Weight   | 378.16 |
ALogP   | -0.6251 |
MLogP   | 2.78 |
XLogP   | 4.132 |
HDA   | 6 |
HBD   | 2 |
Rotatable Bonds   | 11 |
TPSA   | 129 |
RO5 Violation   | 0 |