Drug ID:   | NPD4739 |
Drug Name:   | |
Molecular Formula:   | C21H30N2O8S |
Canonical SMILES:   | CSCC[C@@H](C(=NCCc1ccc(c(c1)OC(=O)OCC)OC(=O)OCC)O)N=C(O)C |
Standard InCHI:   | InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1 |
Standard InCHIKey:   | ZLVMAMIPILWYHQ-INIZCTEOSA-N |
Max Developmental Stage:   | Approved |
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 | 0.8169 | NPC191302 |
Intermediate Similarity | 0.8042 | NPC153990 |
Intermediate Similarity | 0.8 | NPC114102 |
Intermediate Similarity | 0.7972 | NPC301713 |
Intermediate Similarity | 0.7945 | NPC130595 |
Intermediate Similarity | 0.7945 | NPC214869 |
Intermediate Similarity | 0.7945 | NPC93882 |
Intermediate Similarity | 0.7931 | NPC470706 |
Intermediate Similarity | 0.7917 | NPC99798 |
Intermediate Similarity | 0.7917 | NPC157740 |
Intermediate Similarity | 0.7891 | NPC6854 |
Intermediate Similarity | 0.7891 | NPC313737 |
Intermediate Similarity | 0.7891 | NPC285078 |
Intermediate Similarity | 0.7862 | NPC147247 |
Intermediate Similarity | 0.7862 | NPC469977 |
Intermediate Similarity | 0.7862 | NPC246974 |
Intermediate Similarity | 0.7847 | NPC251466 |
Intermediate Similarity | 0.7847 | NPC156944 |
Intermediate Similarity | 0.7838 | NPC218530 |
Intermediate Similarity | 0.7838 | NPC284855 |
Intermediate Similarity | 0.7838 | NPC282477 |
Intermediate Similarity | 0.7808 | NPC35961 |
Intermediate Similarity | 0.7808 | NPC195749 |
Intermediate Similarity | 0.7808 | NPC52029 |
Intermediate Similarity | 0.78 | NPC14600 |
Intermediate Similarity | 0.78 | NPC41473 |
Intermediate Similarity | 0.78 | NPC160607 |
Intermediate Similarity | 0.78 | NPC204848 |
Intermediate Similarity | 0.78 | NPC312770 |
Intermediate Similarity | 0.7793 | NPC41331 |
Intermediate Similarity | 0.7793 | NPC291449 |
Intermediate Similarity | 0.7778 | NPC246133 |
Intermediate Similarity | 0.7778 | NPC207541 |
Intermediate Similarity | 0.7778 | NPC152186 |
Intermediate Similarity | 0.7778 | NPC71105 |
Intermediate Similarity | 0.7778 | NPC170583 |
Intermediate Similarity | 0.7778 | NPC182147 |
Intermediate Similarity | 0.7755 | NPC308885 |
Intermediate Similarity | 0.7755 | NPC255550 |
Intermediate Similarity | 0.7748 | NPC299583 |
Intermediate Similarity | 0.774 | NPC155838 |
Intermediate Similarity | 0.7718 | NPC473463 |
Intermediate Similarity | 0.7708 | NPC300955 |
Intermediate Similarity | 0.7682 | NPC254610 |
Intermediate Similarity | 0.7671 | NPC251571 |
Intermediate Similarity | 0.7671 | NPC186898 |
Intermediate Similarity | 0.7595 | NPC182119 |
Intermediate Similarity | 0.7584 | NPC470392 |
Intermediate Similarity | 0.7582 | NPC477837 |
Intermediate Similarity | 0.7582 | NPC477838 |
Intermediate Similarity | 0.758 | NPC115144 |
Intermediate Similarity | 0.758 | NPC277857 |
Intermediate Similarity | 0.7564 | NPC5462 |
Intermediate Similarity | 0.7532 | NPC275150 |
Intermediate Similarity | 0.75 | NPC474953 |
Intermediate Similarity | 0.7484 | NPC222039 |
Intermediate Similarity | 0.7484 | NPC100478 |
Intermediate Similarity | 0.7483 | NPC53596 |
Intermediate Similarity | 0.7483 | NPC289330 |
Intermediate Similarity | 0.7483 | NPC17388 |
Intermediate Similarity | 0.7483 | NPC160120 |
Intermediate Similarity | 0.7483 | NPC471308 |
Intermediate Similarity | 0.7468 | NPC77572 |
Intermediate Similarity | 0.7419 | NPC66518 |
Intermediate Similarity | 0.7405 | NPC132771 |
Intermediate Similarity | 0.7403 | NPC296898 |
Intermediate Similarity | 0.7397 | NPC13020 |
Intermediate Similarity | 0.7397 | NPC140359 |
Intermediate Similarity | 0.7394 | NPC120075 |
Intermediate Similarity | 0.7342 | NPC327623 |
Intermediate Similarity | 0.7329 | NPC298486 |
Intermediate Similarity | 0.7329 | NPC471315 |
Intermediate Similarity | 0.7329 | NPC471314 |
Intermediate Similarity | 0.7325 | NPC178466 |
Intermediate Similarity | 0.7325 | NPC63628 |
Intermediate Similarity | 0.7301 | NPC212699 |
Intermediate Similarity | 0.7301 | NPC207675 |
Intermediate Similarity | 0.7292 | NPC43275 |
Intermediate Similarity | 0.7285 | NPC329595 |
Intermediate Similarity | 0.7285 | NPC326599 |
Intermediate Similarity | 0.7284 | NPC127402 |
Intermediate Similarity | 0.7266 | NPC137685 |
Intermediate Similarity | 0.7261 | NPC475698 |
Intermediate Similarity | 0.726 | NPC211992 |
Intermediate Similarity | 0.7241 | NPC475794 |
Intermediate Similarity | 0.7239 | NPC275027 |
Intermediate Similarity | 0.723 | NPC95733 |
Intermediate Similarity | 0.723 | NPC62101 |
Intermediate Similarity | 0.7229 | NPC69360 |
Intermediate Similarity | 0.7226 | NPC193528 |
Intermediate Similarity | 0.7226 | NPC321285 |
Intermediate Similarity | 0.7219 | NPC198741 |
Intermediate Similarity | 0.7215 | NPC474553 |
Intermediate Similarity | 0.7208 | NPC11147 |
Intermediate Similarity | 0.7208 | NPC6570 |
Intermediate Similarity | 0.7205 | NPC470935 |
Intermediate Similarity | 0.7205 | NPC471032 |
Intermediate Similarity | 0.72 | NPC474607 |
Intermediate Similarity | 0.7197 | NPC123761 |
Intermediate Similarity | 0.7195 | NPC56635 |
Intermediate Similarity | 0.7193 | NPC164608 |
Intermediate Similarity | 0.7188 | NPC474652 |
Intermediate Similarity | 0.7188 | NPC474649 |
Intermediate Similarity | 0.7183 | NPC142599 |
Intermediate Similarity | 0.7181 | NPC29477 |
Intermediate Similarity | 0.7172 | NPC268572 |
Intermediate Similarity | 0.7171 | NPC476570 |
Intermediate Similarity | 0.717 | NPC136951 |
Intermediate Similarity | 0.717 | NPC161155 |
Intermediate Similarity | 0.717 | NPC97004 |
Intermediate Similarity | 0.7162 | NPC211218 |
Intermediate Similarity | 0.7159 | NPC474650 |
Intermediate Similarity | 0.7152 | NPC107602 |
Intermediate Similarity | 0.7143 | NPC474862 |
Intermediate Similarity | 0.7135 | NPC474661 |
Intermediate Similarity | 0.7135 | NPC475919 |
Intermediate Similarity | 0.7134 | NPC83289 |
Intermediate Similarity | 0.7134 | NPC212850 |
Intermediate Similarity | 0.7134 | NPC189724 |
Intermediate Similarity | 0.7133 | NPC317254 |
Intermediate Similarity | 0.7125 | NPC97282 |
Intermediate Similarity | 0.7124 | NPC118419 |
Intermediate Similarity | 0.7123 | NPC263835 |
Intermediate Similarity | 0.7117 | NPC478189 |
Intermediate Similarity | 0.7114 | NPC146886 |
Intermediate Similarity | 0.7114 | NPC20443 |
Intermediate Similarity | 0.7114 | NPC60517 |
Intermediate Similarity | 0.7103 | NPC205502 |
Intermediate Similarity | 0.7103 | NPC474040 |
Intermediate Similarity | 0.7103 | NPC474214 |
Intermediate Similarity | 0.7101 | NPC189782 |
Intermediate Similarity | 0.7101 | NPC218614 |
Intermediate Similarity | 0.7099 | NPC153644 |
Intermediate Similarity | 0.7099 | NPC475959 |
Intermediate Similarity | 0.7097 | NPC6913 |
Intermediate Similarity | 0.7092 | NPC166837 |
Intermediate Similarity | 0.7086 | NPC291847 |
Intermediate Similarity | 0.7086 | NPC172403 |
Intermediate Similarity | 0.7075 | NPC183262 |
Intermediate Similarity | 0.7073 | NPC474560 |
Intermediate Similarity | 0.707 | NPC36434 |
Intermediate Similarity | 0.7067 | NPC280767 |
Intermediate Similarity | 0.7059 | NPC80600 |
Intermediate Similarity | 0.7059 | NPC54125 |
Intermediate Similarity | 0.7059 | NPC472024 |
Intermediate Similarity | 0.7059 | NPC89199 |
Intermediate Similarity | 0.7055 | NPC24474 |
Intermediate Similarity | 0.7055 | NPC474320 |
Intermediate Similarity | 0.7055 | NPC69670 |
Intermediate Similarity | 0.7055 | NPC311595 |
Intermediate Similarity | 0.7052 | NPC477115 |
Intermediate Similarity | 0.7051 | NPC231884 |
Intermediate Similarity | 0.7051 | NPC416184 |
Intermediate Similarity | 0.7051 | NPC42793 |
Intermediate Similarity | 0.7051 | NPC167944 |
Intermediate Similarity | 0.7047 | NPC249788 |
Intermediate Similarity | 0.7041 | NPC50380 |
Intermediate Similarity | 0.7041 | NPC179250 |
Intermediate Similarity | 0.7034 | NPC164386 |
Intermediate Similarity | 0.7029 | NPC32064 |
Intermediate Similarity | 0.7027 | NPC114845 |
Intermediate Similarity | 0.7025 | NPC298821 |
Intermediate Similarity | 0.7024 | NPC329837 |
Intermediate Similarity | 0.7021 | NPC31279 |
Intermediate Similarity | 0.702 | NPC213711 |
Intermediate Similarity | 0.702 | NPC120225 |
Intermediate Similarity | 0.702 | NPC274356 |
Intermediate Similarity | 0.702 | NPC213552 |
Intermediate Similarity | 0.702 | NPC40352 |
Intermediate Similarity | 0.7019 | NPC185838 |
Intermediate Similarity | 0.7019 | NPC313414 |
Intermediate Similarity | 0.7013 | NPC471953 |
Intermediate Similarity | 0.7013 | NPC307123 |
Intermediate Similarity | 0.7013 | NPC247018 |
Intermediate Similarity | 0.7013 | NPC274732 |
Intermediate Similarity | 0.7013 | NPC97870 |
Intermediate Similarity | 0.7013 | NPC248307 |
Intermediate Similarity | 0.7013 | NPC65942 |
Intermediate Similarity | 0.7011 | NPC228040 |
Intermediate Similarity | 0.7007 | NPC344161 |
Intermediate Similarity | 0.7006 | NPC252107 |
Intermediate Similarity | 0.7 | NPC105513 |
Remote Similarity | 0.6995 | NPC149962 |
Remote Similarity | 0.6994 | NPC476571 |
Remote Similarity | 0.6994 | NPC135538 |
Remote Similarity | 0.6994 | NPC24233 |
Remote Similarity | 0.6994 | NPC428 |
Remote Similarity | 0.6994 | NPC147390 |
Remote Similarity | 0.6994 | NPC246587 |
Remote Similarity | 0.6993 | NPC26653 |
Remote Similarity | 0.6993 | NPC83062 |
Remote Similarity | 0.6993 | NPC303522 |
Remote Similarity | 0.6993 | NPC476748 |
Remote Similarity | 0.6993 | NPC270849 |
Remote Similarity | 0.6988 | NPC14005 |
Remote Similarity | 0.6988 | NPC226941 |
Remote Similarity | 0.6988 | NPC108957 |
Remote Similarity | 0.6986 | NPC122009 |
Remote Similarity | 0.6986 | NPC470626 |
Remote Similarity | 0.6986 | NPC159916 |
TTD   | DNAP001418 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 71137 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 470.17 |
ALogP   | 1.7739 |
MLogP   | 2.56 |
XLogP   | 4.352 |
HDA   | 8 |
HBD   | 2 |
Rotatable Bonds   | 22 |
TPSA   | 161.54 |
RO5 Violation   | 1 |