Drug ID:   | NPD3326 |
Drug Name:   | |
Molecular Formula:   | C19H18N2O4S |
Canonical SMILES:   | CCc1ccc(nc1)C(=O)COc1ccc(cc1)CC1SC(=O)N=C1O |
Standard InCHI:   | InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) |
Standard InCHIKey:   | IRNJSRAGRIZIHD-UHFFFAOYSA-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 | 0.7804 | NPC236668 |
Intermediate Similarity | 0.78 | NPC295158 |
Intermediate Similarity | 0.7767 | NPC146976 |
Intermediate Similarity | 0.7545 | NPC168209 |
Intermediate Similarity | 0.7523 | NPC193238 |
Intermediate Similarity | 0.75 | NPC470020 |
Intermediate Similarity | 0.7444 | NPC243633 |
Intermediate Similarity | 0.7444 | NPC175150 |
Intermediate Similarity | 0.7411 | NPC122436 |
Intermediate Similarity | 0.7366 | NPC210434 |
Intermediate Similarity | 0.7354 | NPC54066 |
Intermediate Similarity | 0.7346 | NPC473814 |
Intermediate Similarity | 0.7346 | NPC78767 |
Intermediate Similarity | 0.734 | NPC222592 |
Intermediate Similarity | 0.734 | NPC168486 |
Intermediate Similarity | 0.7333 | NPC93390 |
Intermediate Similarity | 0.7333 | NPC322482 |
Intermediate Similarity | 0.7325 | NPC24019 |
Intermediate Similarity | 0.7317 | NPC207851 |
Intermediate Similarity | 0.7315 | NPC472286 |
Intermediate Similarity | 0.7315 | NPC472287 |
Intermediate Similarity | 0.7289 | NPC216612 |
Intermediate Similarity | 0.7284 | NPC472061 |
Intermediate Similarity | 0.7281 | NPC246381 |
Intermediate Similarity | 0.7277 | NPC123395 |
Intermediate Similarity | 0.7277 | NPC316224 |
Intermediate Similarity | 0.7265 | NPC119134 |
Intermediate Similarity | 0.7264 | NPC74153 |
Intermediate Similarity | 0.7253 | NPC101350 |
Intermediate Similarity | 0.7229 | NPC22481 |
Intermediate Similarity | 0.722 | NPC85879 |
Intermediate Similarity | 0.722 | NPC53255 |
Intermediate Similarity | 0.722 | NPC326930 |
Intermediate Similarity | 0.722 | NPC475301 |
Intermediate Similarity | 0.721 | NPC235685 |
Intermediate Similarity | 0.7204 | NPC473821 |
Intermediate Similarity | 0.7191 | NPC210296 |
Intermediate Similarity | 0.719 | NPC13603 |
Intermediate Similarity | 0.7188 | NPC314270 |
Intermediate Similarity | 0.7186 | NPC196718 |
Intermediate Similarity | 0.7174 | NPC278525 |
Intermediate Similarity | 0.7172 | NPC177404 |
Intermediate Similarity | 0.7167 | NPC108342 |
Intermediate Similarity | 0.716 | NPC258048 |
Intermediate Similarity | 0.7156 | NPC56170 |
Intermediate Similarity | 0.715 | NPC472284 |
Intermediate Similarity | 0.715 | NPC41717 |
Intermediate Similarity | 0.715 | NPC46895 |
Intermediate Similarity | 0.7143 | NPC27041 |
Intermediate Similarity | 0.7143 | NPC260434 |
Intermediate Similarity | 0.7137 | NPC182907 |
Intermediate Similarity | 0.7137 | NPC189903 |
Intermediate Similarity | 0.7137 | NPC478141 |
Intermediate Similarity | 0.7131 | NPC15406 |
Intermediate Similarity | 0.713 | NPC194740 |
Intermediate Similarity | 0.713 | NPC50562 |
Intermediate Similarity | 0.7124 | NPC323969 |
Intermediate Similarity | 0.7124 | NPC90875 |
Intermediate Similarity | 0.7118 | NPC470018 |
Intermediate Similarity | 0.7114 | NPC328928 |
Intermediate Similarity | 0.7113 | NPC161801 |
Intermediate Similarity | 0.7112 | NPC233334 |
Intermediate Similarity | 0.7112 | NPC102593 |
Intermediate Similarity | 0.7102 | NPC473833 |
Intermediate Similarity | 0.7098 | NPC67658 |
Intermediate Similarity | 0.7087 | NPC74575 |
Intermediate Similarity | 0.7083 | NPC91868 |
Intermediate Similarity | 0.7083 | NPC63971 |
Intermediate Similarity | 0.7078 | NPC317373 |
Intermediate Similarity | 0.7075 | NPC133140 |
Intermediate Similarity | 0.7075 | NPC195268 |
Intermediate Similarity | 0.7072 | NPC146418 |
Intermediate Similarity | 0.7071 | NPC475533 |
Intermediate Similarity | 0.7059 | NPC174758 |
Intermediate Similarity | 0.7056 | NPC109922 |
Intermediate Similarity | 0.7042 | NPC475315 |
Intermediate Similarity | 0.7042 | NPC324619 |
Intermediate Similarity | 0.704 | NPC264176 |
Intermediate Similarity | 0.7039 | NPC49547 |
Intermediate Similarity | 0.7034 | NPC166722 |
Intermediate Similarity | 0.7033 | NPC241025 |
Intermediate Similarity | 0.7032 | NPC327592 |
Intermediate Similarity | 0.7029 | NPC208522 |
Intermediate Similarity | 0.7028 | NPC114974 |
Intermediate Similarity | 0.7025 | NPC183537 |
Intermediate Similarity | 0.7023 | NPC90229 |
Intermediate Similarity | 0.7018 | NPC60621 |
Intermediate Similarity | 0.7014 | NPC44354 |
Intermediate Similarity | 0.7009 | NPC317752 |
Intermediate Similarity | 0.7009 | NPC135950 |
Intermediate Similarity | 0.7005 | NPC73994 |
Intermediate Similarity | 0.7005 | NPC61011 |
Intermediate Similarity | 0.7004 | NPC315804 |
Intermediate Similarity | 0.7004 | NPC313804 |
Intermediate Similarity | 0.7 | NPC118084 |
Intermediate Similarity | 0.7 | NPC194040 |
Remote Similarity | 0.6992 | NPC477587 |
Remote Similarity | 0.6992 | NPC477589 |
Remote Similarity | 0.6991 | NPC127085 |
Remote Similarity | 0.699 | NPC283152 |
Remote Similarity | 0.6982 | NPC472752 |
Remote Similarity | 0.6978 | NPC237740 |
Remote Similarity | 0.6976 | NPC471978 |
Remote Similarity | 0.6967 | NPC206251 |
Remote Similarity | 0.6967 | NPC74382 |
Remote Similarity | 0.6966 | NPC471004 |
Remote Similarity | 0.6964 | NPC318299 |
Remote Similarity | 0.6963 | NPC289786 |
Remote Similarity | 0.6963 | NPC230403 |
Remote Similarity | 0.6959 | NPC103361 |
Remote Similarity | 0.6959 | NPC81535 |
Remote Similarity | 0.6958 | NPC78609 |
Remote Similarity | 0.6958 | NPC124313 |
Remote Similarity | 0.6955 | NPC289086 |
Remote Similarity | 0.6955 | NPC77878 |
Remote Similarity | 0.6955 | NPC210256 |
Remote Similarity | 0.6955 | NPC472259 |
Remote Similarity | 0.6955 | NPC257511 |
Remote Similarity | 0.6951 | NPC269367 |
Remote Similarity | 0.6949 | NPC470017 |
Remote Similarity | 0.6946 | NPC207283 |
Remote Similarity | 0.6946 | NPC84164 |
Remote Similarity | 0.6941 | NPC328596 |
Remote Similarity | 0.6941 | NPC328318 |
Remote Similarity | 0.6941 | NPC295898 |
Remote Similarity | 0.6937 | NPC287208 |
Remote Similarity | 0.6934 | NPC255909 |
Remote Similarity | 0.6933 | NPC477586 |
Remote Similarity | 0.6933 | NPC477588 |
Remote Similarity | 0.6933 | NPC477585 |
Remote Similarity | 0.6933 | NPC477590 |
Remote Similarity | 0.693 | NPC146724 |
Remote Similarity | 0.693 | NPC269270 |
Remote Similarity | 0.6929 | NPC107123 |
Remote Similarity | 0.6926 | NPC97746 |
Remote Similarity | 0.6923 | NPC471997 |
Remote Similarity | 0.6923 | NPC175602 |
Remote Similarity | 0.692 | NPC220337 |
Remote Similarity | 0.692 | NPC470022 |
Remote Similarity | 0.6908 | NPC83774 |
Remote Similarity | 0.6906 | NPC61038 |
Remote Similarity | 0.6906 | NPC174672 |
Remote Similarity | 0.6904 | NPC148889 |
Remote Similarity | 0.6904 | NPC99891 |
Remote Similarity | 0.6903 | NPC228331 |
Remote Similarity | 0.69 | NPC14686 |
Remote Similarity | 0.69 | NPC128115 |
Remote Similarity | 0.6898 | NPC473053 |
Remote Similarity | 0.6897 | NPC148860 |
Remote Similarity | 0.6892 | NPC471979 |
Remote Similarity | 0.6889 | NPC110182 |
Remote Similarity | 0.6878 | NPC165349 |
Remote Similarity | 0.6878 | NPC47059 |
Remote Similarity | 0.6878 | NPC118832 |
Remote Similarity | 0.6878 | NPC329708 |
Remote Similarity | 0.6878 | NPC264166 |
Remote Similarity | 0.6878 | NPC274291 |
Remote Similarity | 0.6875 | NPC290689 |
Remote Similarity | 0.6872 | NPC282103 |
Remote Similarity | 0.6872 | NPC274982 |
Remote Similarity | 0.687 | NPC477912 |
Remote Similarity | 0.687 | NPC478045 |
Remote Similarity | 0.6869 | NPC26872 |
Remote Similarity | 0.6866 | NPC224928 |
Remote Similarity | 0.6861 | NPC82548 |
Remote Similarity | 0.6856 | NPC298436 |
Remote Similarity | 0.6847 | NPC471178 |
Remote Similarity | 0.6846 | NPC75179 |
Remote Similarity | 0.6842 | NPC271792 |
Remote Similarity | 0.6837 | NPC471448 |
Remote Similarity | 0.6835 | NPC182222 |
Remote Similarity | 0.6835 | NPC253675 |
Remote Similarity | 0.6833 | NPC317572 |
Remote Similarity | 0.6832 | NPC471177 |
Remote Similarity | 0.6832 | NPC59779 |
Remote Similarity | 0.6832 | NPC124542 |
Remote Similarity | 0.6828 | NPC319128 |
Remote Similarity | 0.6828 | NPC16066 |
Remote Similarity | 0.6826 | NPC469439 |
Remote Similarity | 0.6822 | NPC320324 |
Remote Similarity | 0.6822 | NPC469489 |
Remote Similarity | 0.6822 | NPC244839 |
Remote Similarity | 0.6822 | NPC319880 |
Remote Similarity | 0.682 | NPC474183 |
Remote Similarity | 0.6816 | NPC137353 |
Remote Similarity | 0.6816 | NPC183777 |
Remote Similarity | 0.6816 | NPC475835 |
Remote Similarity | 0.6814 | NPC202605 |
Remote Similarity | 0.6814 | NPC112206 |
Remote Similarity | 0.6814 | NPC219087 |
Remote Similarity | 0.6813 | NPC152620 |
Remote Similarity | 0.6812 | NPC473822 |
Remote Similarity | 0.681 | NPC219963 |
Remote Similarity | 0.6806 | NPC307963 |
Remote Similarity | 0.6806 | NPC103230 |
Remote Similarity | 0.6804 | NPC476582 |
Remote Similarity | 0.6804 | NPC476578 |
Remote Similarity | 0.6804 | NPC4071 |
Remote Similarity | 0.6803 | NPC270515 |
Remote Similarity | 0.6802 | NPC36229 |
TTD   | DNCL001977; DNCL002891 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 10429242 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 370.10 |
ALogP   | -0.1498 |
MLogP   | 2.78 |
XLogP   | 3.443 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 114.15 |
RO5 Violation   | 0 |