Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD3095

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.


  Similar Natural Products

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

Drug Structure

External Identifiers

TTD   DIB007656
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

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