Drug ID:   | NPD6823 |
Drug Name:   | GPX-150D |
Molecular Formula:   | C27H32N2O9 |
Canonical SMILES:   | OCC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=N)c2c(C1=O)cccc2OC |
Standard InCHI:   | InChI=1S/C27H32N2O9/c1-11-23(31)14(28)8-17(37-11)38-16-10-27(35,6-7-30)9-13-19(16)26(34)20-21(25(13)33)24(32)12-4-3-5-15(36-2)18(12)22(20)29/h3-5,11,14,16-17,23,29-31,33-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,23+,27-/m0/s1 |
Standard InCHIKey:   | GNCWGPLZJLZZPI-KUIJCEFOSA-N |
Max Developmental Stage:   | Phase 2 |
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 | 0.9451 | NPC315351 |
High Similarity | 0.9451 | NPC316412 |
High Similarity | 0.9348 | NPC261012 |
High Similarity | 0.9348 | NPC314738 |
High Similarity | 0.9348 | NPC109403 |
High Similarity | 0.8737 | NPC313274 |
High Similarity | 0.8684 | NPC42286 |
High Similarity | 0.8571 | NPC252156 |
Intermediate Similarity | 0.84 | NPC315253 |
Intermediate Similarity | 0.8352 | NPC478020 |
Intermediate Similarity | 0.8352 | NPC478022 |
Intermediate Similarity | 0.8333 | NPC315889 |
Intermediate Similarity | 0.8289 | NPC102053 |
Intermediate Similarity | 0.8274 | NPC314941 |
Intermediate Similarity | 0.8242 | NPC278329 |
Intermediate Similarity | 0.8242 | NPC146837 |
Intermediate Similarity | 0.8216 | NPC246274 |
Intermediate Similarity | 0.8211 | NPC313452 |
Intermediate Similarity | 0.8201 | NPC114257 |
Intermediate Similarity | 0.8201 | NPC277710 |
Intermediate Similarity | 0.8201 | NPC299149 |
Intermediate Similarity | 0.8201 | NPC58538 |
Intermediate Similarity | 0.8201 | NPC153578 |
Intermediate Similarity | 0.8191 | NPC46958 |
Intermediate Similarity | 0.8191 | NPC475246 |
Intermediate Similarity | 0.8182 | NPC85368 |
Intermediate Similarity | 0.8182 | NPC203751 |
Intermediate Similarity | 0.8172 | NPC478021 |
Intermediate Similarity | 0.8162 | NPC63470 |
Intermediate Similarity | 0.8158 | NPC475161 |
Intermediate Similarity | 0.8158 | NPC477860 |
Intermediate Similarity | 0.8158 | NPC315221 |
Intermediate Similarity | 0.8152 | NPC178281 |
Intermediate Similarity | 0.8142 | NPC101116 |
Intermediate Similarity | 0.8142 | NPC212099 |
Intermediate Similarity | 0.8138 | NPC3718 |
Intermediate Similarity | 0.8128 | NPC294501 |
Intermediate Similarity | 0.8128 | NPC271385 |
Intermediate Similarity | 0.8128 | NPC315619 |
Intermediate Similarity | 0.8128 | NPC76128 |
Intermediate Similarity | 0.8128 | NPC5029 |
Intermediate Similarity | 0.8128 | NPC30432 |
Intermediate Similarity | 0.8128 | NPC111536 |
Intermediate Similarity | 0.8125 | NPC87583 |
Intermediate Similarity | 0.8095 | NPC475233 |
Intermediate Similarity | 0.8095 | NPC289876 |
Intermediate Similarity | 0.8073 | NPC224557 |
Intermediate Similarity | 0.8073 | NPC292706 |
Intermediate Similarity | 0.8042 | NPC68381 |
Intermediate Similarity | 0.8022 | NPC177742 |
Intermediate Similarity | 0.8021 | NPC222455 |
Intermediate Similarity | 0.801 | NPC84494 |
Intermediate Similarity | 0.801 | NPC245059 |
Intermediate Similarity | 0.8 | NPC92403 |
Intermediate Similarity | 0.8 | NPC198893 |
Intermediate Similarity | 0.8 | NPC314489 |
Intermediate Similarity | 0.8 | NPC76112 |
Intermediate Similarity | 0.8 | NPC314672 |
Intermediate Similarity | 0.8 | NPC17432 |
Intermediate Similarity | 0.8 | NPC232818 |
Intermediate Similarity | 0.8 | NPC170018 |
Intermediate Similarity | 0.8 | NPC66820 |
Intermediate Similarity | 0.799 | NPC105591 |
Intermediate Similarity | 0.7989 | NPC472054 |
Intermediate Similarity | 0.7989 | NPC213052 |
Intermediate Similarity | 0.7989 | NPC199357 |
Intermediate Similarity | 0.7989 | NPC98776 |
Intermediate Similarity | 0.798 | NPC108487 |
Intermediate Similarity | 0.7979 | NPC241874 |
Intermediate Similarity | 0.7979 | NPC298778 |
Intermediate Similarity | 0.7978 | NPC53139 |
Intermediate Similarity | 0.7969 | NPC164047 |
Intermediate Similarity | 0.7969 | NPC470453 |
Intermediate Similarity | 0.7969 | NPC470452 |
Intermediate Similarity | 0.7969 | NPC85316 |
Intermediate Similarity | 0.7969 | NPC197357 |
Intermediate Similarity | 0.7969 | NPC470448 |
Intermediate Similarity | 0.7968 | NPC103633 |
Intermediate Similarity | 0.7947 | NPC223735 |
Intermediate Similarity | 0.7947 | NPC307754 |
Intermediate Similarity | 0.7947 | NPC199533 |
Intermediate Similarity | 0.7947 | NPC470667 |
Intermediate Similarity | 0.7947 | NPC470454 |
Intermediate Similarity | 0.7946 | NPC97637 |
Intermediate Similarity | 0.7946 | NPC216752 |
Intermediate Similarity | 0.7946 | NPC187934 |
Intermediate Similarity | 0.7938 | NPC241847 |
Intermediate Similarity | 0.7935 | NPC284495 |
Intermediate Similarity | 0.7927 | NPC476203 |
Intermediate Similarity | 0.7927 | NPC293227 |
Intermediate Similarity | 0.7927 | NPC473717 |
Intermediate Similarity | 0.7927 | NPC475662 |
Intermediate Similarity | 0.7927 | NPC473631 |
Intermediate Similarity | 0.7926 | NPC259905 |
Intermediate Similarity | 0.7923 | NPC208651 |
Intermediate Similarity | 0.7923 | NPC206641 |
Intermediate Similarity | 0.7917 | NPC212290 |
Intermediate Similarity | 0.7914 | NPC178851 |
Intermediate Similarity | 0.79 | NPC131405 |
Intermediate Similarity | 0.7889 | NPC133775 |
Intermediate Similarity | 0.7884 | NPC470580 |
Intermediate Similarity | 0.7861 | NPC11608 |
Intermediate Similarity | 0.7861 | NPC297404 |
Intermediate Similarity | 0.7857 | NPC474622 |
Intermediate Similarity | 0.7857 | NPC474621 |
Intermediate Similarity | 0.7853 | NPC19056 |
Intermediate Similarity | 0.7853 | NPC63105 |
Intermediate Similarity | 0.7853 | NPC186800 |
Intermediate Similarity | 0.7853 | NPC146803 |
Intermediate Similarity | 0.7853 | NPC470583 |
Intermediate Similarity | 0.7853 | NPC474345 |
Intermediate Similarity | 0.785 | NPC316164 |
Intermediate Similarity | 0.7849 | NPC473961 |
Intermediate Similarity | 0.7849 | NPC61594 |
Intermediate Similarity | 0.7849 | NPC56735 |
Intermediate Similarity | 0.7846 | NPC475352 |
Intermediate Similarity | 0.7846 | NPC473686 |
Intermediate Similarity | 0.7846 | NPC475220 |
Intermediate Similarity | 0.7846 | NPC221140 |
Intermediate Similarity | 0.7846 | NPC229817 |
Intermediate Similarity | 0.7842 | NPC183441 |
Intermediate Similarity | 0.7842 | NPC270027 |
Intermediate Similarity | 0.7835 | NPC329790 |
Intermediate Similarity | 0.7835 | NPC478001 |
Intermediate Similarity | 0.7831 | NPC175477 |
Intermediate Similarity | 0.7831 | NPC473202 |
Intermediate Similarity | 0.7824 | NPC72783 |
Intermediate Similarity | 0.7819 | NPC70441 |
Intermediate Similarity | 0.7819 | NPC178173 |
Intermediate Similarity | 0.7817 | NPC289223 |
Intermediate Similarity | 0.7814 | NPC3449 |
Intermediate Similarity | 0.7812 | NPC272656 |
Intermediate Similarity | 0.7807 | NPC147596 |
Intermediate Similarity | 0.7796 | NPC478222 |
Intermediate Similarity | 0.7784 | NPC183402 |
Intermediate Similarity | 0.7783 | NPC314946 |
Intermediate Similarity | 0.7778 | NPC264302 |
Intermediate Similarity | 0.7778 | NPC48474 |
Intermediate Similarity | 0.7772 | NPC148323 |
Intermediate Similarity | 0.7772 | NPC470582 |
Intermediate Similarity | 0.7772 | NPC283480 |
Intermediate Similarity | 0.7772 | NPC470581 |
Intermediate Similarity | 0.7772 | NPC115447 |
Intermediate Similarity | 0.7772 | NPC266513 |
Intermediate Similarity | 0.7766 | NPC478026 |
Intermediate Similarity | 0.7766 | NPC99216 |
Intermediate Similarity | 0.7766 | NPC205721 |
Intermediate Similarity | 0.7766 | NPC470735 |
Intermediate Similarity | 0.7766 | NPC329647 |
Intermediate Similarity | 0.776 | NPC70862 |
Intermediate Similarity | 0.776 | NPC470331 |
Intermediate Similarity | 0.7754 | NPC478229 |
Intermediate Similarity | 0.775 | NPC314687 |
Intermediate Similarity | 0.7745 | NPC314596 |
Intermediate Similarity | 0.7744 | NPC473883 |
Intermediate Similarity | 0.7739 | NPC314459 |
Intermediate Similarity | 0.7739 | NPC470199 |
Intermediate Similarity | 0.7737 | NPC137460 |
Intermediate Similarity | 0.7732 | NPC283980 |
Intermediate Similarity | 0.7732 | NPC187441 |
Intermediate Similarity | 0.772 | NPC176246 |
Intermediate Similarity | 0.7717 | NPC82190 |
Intermediate Similarity | 0.7717 | NPC192219 |
Intermediate Similarity | 0.7717 | NPC174599 |
Intermediate Similarity | 0.7713 | NPC127415 |
Intermediate Similarity | 0.7713 | NPC257566 |
Intermediate Similarity | 0.7713 | NPC124155 |
Intermediate Similarity | 0.7708 | NPC470438 |
Intermediate Similarity | 0.7708 | NPC470336 |
Intermediate Similarity | 0.7708 | NPC154986 |
Intermediate Similarity | 0.7708 | NPC470335 |
Intermediate Similarity | 0.7708 | NPC168789 |
Intermediate Similarity | 0.7705 | NPC474533 |
Intermediate Similarity | 0.7705 | NPC474534 |
Intermediate Similarity | 0.7701 | NPC73148 |
Intermediate Similarity | 0.7701 | NPC472261 |
Intermediate Similarity | 0.7701 | NPC3629 |
Intermediate Similarity | 0.7696 | NPC210808 |
Intermediate Similarity | 0.7696 | NPC199079 |
Intermediate Similarity | 0.7696 | NPC105511 |
Intermediate Similarity | 0.7696 | NPC76047 |
Intermediate Similarity | 0.7696 | NPC44558 |
Intermediate Similarity | 0.7696 | NPC313304 |
Intermediate Similarity | 0.7692 | NPC208069 |
Intermediate Similarity | 0.7688 | NPC186113 |
Intermediate Similarity | 0.7688 | NPC321046 |
Intermediate Similarity | 0.7688 | NPC193749 |
Intermediate Similarity | 0.7684 | NPC324522 |
Intermediate Similarity | 0.7684 | NPC234497 |
Intermediate Similarity | 0.7684 | NPC225419 |
Intermediate Similarity | 0.7684 | NPC470341 |
Intermediate Similarity | 0.7684 | NPC472058 |
Intermediate Similarity | 0.7684 | NPC105414 |
Intermediate Similarity | 0.768 | NPC472387 |
Intermediate Similarity | 0.768 | NPC83331 |
Intermediate Similarity | 0.768 | NPC470334 |
Intermediate Similarity | 0.7677 | NPC473618 |
Intermediate Similarity | 0.7676 | NPC313299 |
Intermediate Similarity | 0.7672 | NPC280923 |
Intermediate Similarity | 0.7668 | NPC102028 |
TTD   | DIB003571 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 528.21 |
ALogP   | -4.0714 |
MLogP   | 3.22 |
XLogP   | 0.007 |
HDA   | 8 |
HBD   | 7 |
Rotatable Bonds   | 13 |
TPSA   | 195.78 |
RO5 Violation   | 1 |