Drug ID:   | NPD3095 |
Drug Name:   | MX-4509 |
Molecular Formula:   | C18H24O5S |
Canonical SMILES:   | O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-] |
Standard InCHI:   | InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,17-,18+/m1/s1 |
Standard InCHIKey:   | QZIGLSSUDXBTLJ-SFFUCWETSA-M |
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 | 0.9474 | NPC164649 |
High Similarity | 0.9474 | NPC48342 |
High Similarity | 0.9231 | NPC328504 |
High Similarity | 0.9153 | NPC77569 |
High Similarity | 0.9153 | NPC142198 |
High Similarity | 0.8917 | NPC321402 |
High Similarity | 0.886 | NPC322753 |
High Similarity | 0.8824 | NPC68339 |
High Similarity | 0.8803 | NPC247858 |
High Similarity | 0.8803 | NPC257540 |
High Similarity | 0.8803 | NPC137496 |
High Similarity | 0.8803 | NPC154511 |
High Similarity | 0.8803 | NPC474387 |
High Similarity | 0.8803 | NPC474358 |
High Similarity | 0.8718 | NPC147179 |
High Similarity | 0.8678 | NPC475166 |
High Similarity | 0.8667 | NPC99734 |
High Similarity | 0.8644 | NPC308311 |
High Similarity | 0.8644 | NPC219112 |
High Similarity | 0.8644 | NPC38893 |
High Similarity | 0.8644 | NPC308828 |
High Similarity | 0.8644 | NPC477137 |
High Similarity | 0.8632 | NPC268160 |
High Similarity | 0.8595 | NPC21216 |
High Similarity | 0.8571 | NPC477136 |
High Similarity | 0.856 | NPC262936 |
High Similarity | 0.856 | NPC30491 |
High Similarity | 0.8559 | NPC192948 |
High Similarity | 0.8559 | NPC35797 |
High Similarity | 0.85 | NPC471671 |
High Similarity | 0.85 | NPC469609 |
Intermediate Similarity | 0.8487 | NPC469663 |
Intermediate Similarity | 0.8487 | NPC92 |
Intermediate Similarity | 0.8435 | NPC11554 |
Intermediate Similarity | 0.843 | NPC469644 |
Intermediate Similarity | 0.843 | NPC323074 |
Intermediate Similarity | 0.8417 | NPC304510 |
Intermediate Similarity | 0.8417 | NPC172219 |
Intermediate Similarity | 0.8361 | NPC325544 |
Intermediate Similarity | 0.8361 | NPC190501 |
Intermediate Similarity | 0.8361 | NPC477037 |
Intermediate Similarity | 0.8361 | NPC318581 |
Intermediate Similarity | 0.8361 | NPC318552 |
Intermediate Similarity | 0.8333 | NPC269598 |
Intermediate Similarity | 0.8305 | NPC228425 |
Intermediate Similarity | 0.8291 | NPC141782 |
Intermediate Similarity | 0.825 | NPC469719 |
Intermediate Similarity | 0.8231 | NPC321502 |
Intermediate Similarity | 0.822 | NPC176279 |
Intermediate Similarity | 0.822 | NPC260323 |
Intermediate Similarity | 0.8211 | NPC260832 |
Intermediate Similarity | 0.8211 | NPC135467 |
Intermediate Similarity | 0.8197 | NPC154030 |
Intermediate Similarity | 0.8182 | NPC33900 |
Intermediate Similarity | 0.8167 | NPC195922 |
Intermediate Similarity | 0.816 | NPC152946 |
Intermediate Similarity | 0.816 | NPC471794 |
Intermediate Similarity | 0.8151 | NPC250323 |
Intermediate Similarity | 0.8136 | NPC13482 |
Intermediate Similarity | 0.8125 | NPC476536 |
Intermediate Similarity | 0.8067 | NPC95716 |
Intermediate Similarity | 0.8067 | NPC77772 |
Intermediate Similarity | 0.8034 | NPC27252 |
Intermediate Similarity | 0.8034 | NPC472979 |
Intermediate Similarity | 0.8033 | NPC472862 |
Intermediate Similarity | 0.8033 | NPC471668 |
Intermediate Similarity | 0.8031 | NPC181334 |
Intermediate Similarity | 0.8017 | NPC243601 |
Intermediate Similarity | 0.8 | NPC46940 |
Intermediate Similarity | 0.7984 | NPC258366 |
Intermediate Similarity | 0.7984 | NPC151197 |
Intermediate Similarity | 0.7984 | NPC42657 |
Intermediate Similarity | 0.7984 | NPC31296 |
Intermediate Similarity | 0.7984 | NPC79933 |
Intermediate Similarity | 0.7984 | NPC473974 |
Intermediate Similarity | 0.7983 | NPC132720 |
Intermediate Similarity | 0.7969 | NPC87985 |
Intermediate Similarity | 0.7969 | NPC4286 |
Intermediate Similarity | 0.7969 | NPC76119 |
Intermediate Similarity | 0.7967 | NPC16030 |
Intermediate Similarity | 0.7966 | NPC472982 |
Intermediate Similarity | 0.7966 | NPC149455 |
Intermediate Similarity | 0.7966 | NPC64642 |
Intermediate Similarity | 0.7953 | NPC198014 |
Intermediate Similarity | 0.7953 | NPC471187 |
Intermediate Similarity | 0.7937 | NPC253627 |
Intermediate Similarity | 0.7934 | NPC715 |
Intermediate Similarity | 0.7931 | NPC323810 |
Intermediate Similarity | 0.7931 | NPC56168 |
Intermediate Similarity | 0.7917 | NPC470770 |
Intermediate Similarity | 0.7917 | NPC266937 |
Intermediate Similarity | 0.7891 | NPC15127 |
Intermediate Similarity | 0.7886 | NPC141001 |
Intermediate Similarity | 0.7881 | NPC472980 |
Intermediate Similarity | 0.7881 | NPC151477 |
Intermediate Similarity | 0.7874 | NPC11250 |
Intermediate Similarity | 0.7874 | NPC478058 |
Intermediate Similarity | 0.7869 | NPC471534 |
Intermediate Similarity | 0.7863 | NPC288290 |
Intermediate Similarity | 0.7851 | NPC177962 |
Intermediate Similarity | 0.7851 | NPC62867 |
Intermediate Similarity | 0.7846 | NPC471077 |
Intermediate Similarity | 0.7846 | NPC186889 |
Intermediate Similarity | 0.7845 | NPC19856 |
Intermediate Similarity | 0.784 | NPC126002 |
Intermediate Similarity | 0.784 | NPC93071 |
Intermediate Similarity | 0.7836 | NPC11266 |
Intermediate Similarity | 0.7829 | NPC124030 |
Intermediate Similarity | 0.7826 | NPC211885 |
Intermediate Similarity | 0.7826 | NPC294741 |
Intermediate Similarity | 0.782 | NPC85595 |
Intermediate Similarity | 0.7805 | NPC474486 |
Intermediate Similarity | 0.7778 | NPC327811 |
Intermediate Similarity | 0.7778 | NPC254965 |
Intermediate Similarity | 0.7769 | NPC321822 |
Intermediate Similarity | 0.7769 | NPC325294 |
Intermediate Similarity | 0.7759 | NPC91461 |
Intermediate Similarity | 0.7759 | NPC7686 |
Intermediate Similarity | 0.7759 | NPC40258 |
Intermediate Similarity | 0.7752 | NPC265413 |
Intermediate Similarity | 0.7752 | NPC10154 |
Intermediate Similarity | 0.775 | NPC58865 |
Intermediate Similarity | 0.7739 | NPC92730 |
Intermediate Similarity | 0.7739 | NPC78119 |
Intermediate Similarity | 0.7739 | NPC51333 |
Intermediate Similarity | 0.7739 | NPC132078 |
Intermediate Similarity | 0.7739 | NPC216468 |
Intermediate Similarity | 0.7734 | NPC71094 |
Intermediate Similarity | 0.7734 | NPC297057 |
Intermediate Similarity | 0.7731 | NPC320439 |
Intermediate Similarity | 0.7724 | NPC120280 |
Intermediate Similarity | 0.7721 | NPC476699 |
Intermediate Similarity | 0.7719 | NPC202986 |
Intermediate Similarity | 0.7717 | NPC259703 |
Intermediate Similarity | 0.7717 | NPC32322 |
Intermediate Similarity | 0.7712 | NPC471133 |
Intermediate Similarity | 0.7712 | NPC117115 |
Intermediate Similarity | 0.7692 | NPC137750 |
Intermediate Similarity | 0.7686 | NPC147634 |
Intermediate Similarity | 0.7686 | NPC44732 |
Intermediate Similarity | 0.7686 | NPC120982 |
Intermediate Similarity | 0.7686 | NPC174096 |
Intermediate Similarity | 0.7686 | NPC79793 |
Intermediate Similarity | 0.7686 | NPC226401 |
Intermediate Similarity | 0.768 | NPC299180 |
Intermediate Similarity | 0.7672 | NPC213730 |
Intermediate Similarity | 0.7669 | NPC196193 |
Intermediate Similarity | 0.7667 | NPC262365 |
Intermediate Similarity | 0.7667 | NPC64586 |
Intermediate Similarity | 0.7656 | NPC249340 |
Intermediate Similarity | 0.7656 | NPC162935 |
Intermediate Similarity | 0.7652 | NPC277458 |
Intermediate Similarity | 0.7652 | NPC307050 |
Intermediate Similarity | 0.7652 | NPC225464 |
Intermediate Similarity | 0.7652 | NPC474073 |
Intermediate Similarity | 0.7647 | NPC310456 |
Intermediate Similarity | 0.7647 | NPC21594 |
Intermediate Similarity | 0.7647 | NPC271274 |
Intermediate Similarity | 0.7638 | NPC103916 |
Intermediate Similarity | 0.7634 | NPC71610 |
Intermediate Similarity | 0.7634 | NPC100414 |
Intermediate Similarity | 0.7634 | NPC43000 |
Intermediate Similarity | 0.7634 | NPC9292 |
Intermediate Similarity | 0.7634 | NPC145659 |
Intermediate Similarity | 0.7627 | NPC475225 |
Intermediate Similarity | 0.7623 | NPC179002 |
Intermediate Similarity | 0.7623 | NPC257430 |
Intermediate Similarity | 0.7623 | NPC187583 |
Intermediate Similarity | 0.7623 | NPC308689 |
Intermediate Similarity | 0.7623 | NPC151537 |
Intermediate Similarity | 0.7619 | NPC206 |
Intermediate Similarity | 0.7615 | NPC474532 |
Intermediate Similarity | 0.7612 | NPC238168 |
Intermediate Similarity | 0.7612 | NPC312341 |
Intermediate Similarity | 0.7612 | NPC237424 |
Intermediate Similarity | 0.7607 | NPC471578 |
Intermediate Similarity | 0.7607 | NPC101025 |
Intermediate Similarity | 0.7603 | NPC62258 |
Intermediate Similarity | 0.7603 | NPC254833 |
Intermediate Similarity | 0.7603 | NPC228343 |
Intermediate Similarity | 0.7603 | NPC314187 |
Intermediate Similarity | 0.7603 | NPC55617 |
Intermediate Similarity | 0.76 | NPC312105 |
Intermediate Similarity | 0.7597 | NPC121168 |
Intermediate Similarity | 0.7597 | NPC176208 |
Intermediate Similarity | 0.7597 | NPC120172 |
Intermediate Similarity | 0.7589 | NPC477207 |
Intermediate Similarity | 0.7581 | NPC12656 |
Intermediate Similarity | 0.7578 | NPC241001 |
Intermediate Similarity | 0.7576 | NPC108164 |
Intermediate Similarity | 0.7571 | NPC35212 |
Intermediate Similarity | 0.7565 | NPC473388 |
Intermediate Similarity | 0.7565 | NPC82664 |
Intermediate Similarity | 0.7565 | NPC292730 |
Intermediate Similarity | 0.7565 | NPC132271 |
Intermediate Similarity | 0.7565 | NPC216520 |
Intermediate Similarity | 0.7565 | NPC324602 |
Intermediate Similarity | 0.7563 | NPC154899 |
Intermediate Similarity | 0.7563 | NPC233396 |
Intermediate Similarity | 0.7561 | NPC473521 |
TTD   | DIB007656 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 351.13 |
ALogP   | -1.1965 |
MLogP   | 2.78 |
XLogP   | 3.349 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 95.04 |
RO5 Violation   | 0 |