Drug Information

Drug ID:  NPD8386
Drug Name:  LTX-109
Molecular Formula:  C43H69N11O3
Canonical SMILES:  NC(=N)NCCC[C@@H](C(=NCCc1ccccc1)O)N=C([C@H](Cc1c2cc(cc(c2[nH]c1C(C)(C)C)C(C)(C)C)C(C)(C)C)N=C([C@H](CCCNC(=N)N)N)O)O
Standard InCHI:  InChI=1S/C43H69N11O3/c1-41(2,3)27-23-28-29(35(43(7,8)9)54-34(28)30(24-27)42(4,5)6)25-33(53-36(55)31(44)17-13-20-50-39(45)46)38(57)52-32(18-14-21-51-40(47)48)37(56)49-22-19-26-15-11-10-12-16-26/h10-12,15-16,23-24,31-33,54H,13-14,17-22,25,44H2,1-9H3,(H,49,56)(H,52,57)(H,53,55)(H4,45,46,50)(H4,47,48,51)/t31-,32-,33-/m0/s1
Standard InCHIKey:  ZVOYWSKEBVVLGW-ZDCRTTOTSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8386

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 0.8944 NPC67056
High Similarity 0.8834 NPC16667
High Similarity 0.8758 NPC207726
High Similarity 0.8727 NPC470508
High Similarity 0.8683 NPC280548
High Similarity 0.8589 NPC285469
Intermediate Similarity 0.8333 NPC194640
Intermediate Similarity 0.8256 NPC314603
Intermediate Similarity 0.8235 NPC160105
Intermediate Similarity 0.8208 NPC472586
Intermediate Similarity 0.8193 NPC38736
Intermediate Similarity 0.8187 NPC63751
Intermediate Similarity 0.815 NPC34508
Intermediate Similarity 0.8129 NPC474561
Intermediate Similarity 0.8129 NPC49954
Intermediate Similarity 0.8061 NPC187951
Intermediate Similarity 0.8059 NPC282231
Intermediate Similarity 0.8012 NPC472587
Intermediate Similarity 0.8011 NPC59269
Intermediate Similarity 0.8 NPC279918
Intermediate Similarity 0.7978 NPC477167
Intermediate Similarity 0.7978 NPC473342
Intermediate Similarity 0.7977 NPC201700
Intermediate Similarity 0.7976 NPC211572
Intermediate Similarity 0.7976 NPC70922
Intermediate Similarity 0.7976 NPC80597
Intermediate Similarity 0.7976 NPC212376
Intermediate Similarity 0.7976 NPC75540
Intermediate Similarity 0.7966 NPC472443
Intermediate Similarity 0.7966 NPC270009
Intermediate Similarity 0.7956 NPC317030
Intermediate Similarity 0.7955 NPC288785
Intermediate Similarity 0.7952 NPC124005
Intermediate Similarity 0.7952 NPC37548
Intermediate Similarity 0.7939 NPC129042
Intermediate Similarity 0.7933 NPC19679
Intermediate Similarity 0.7933 NPC472444
Intermediate Similarity 0.7917 NPC469760
Intermediate Similarity 0.7917 NPC73952
Intermediate Similarity 0.7917 NPC469786
Intermediate Similarity 0.7917 NPC469763
Intermediate Similarity 0.7917 NPC259644
Intermediate Similarity 0.7917 NPC469765
Intermediate Similarity 0.7917 NPC25008
Intermediate Similarity 0.7912 NPC173028
Intermediate Similarity 0.7912 NPC65215
Intermediate Similarity 0.7898 NPC189812
Intermediate Similarity 0.7898 NPC329688
Intermediate Similarity 0.7879 NPC204141
Intermediate Similarity 0.7877 NPC192270
Intermediate Similarity 0.7857 NPC204565
Intermediate Similarity 0.7824 NPC184476
Intermediate Similarity 0.7816 NPC54988
Intermediate Similarity 0.7802 NPC474707
Intermediate Similarity 0.779 NPC472294
Intermediate Similarity 0.7778 NPC469762
Intermediate Similarity 0.7765 NPC470507
Intermediate Similarity 0.7742 NPC474177
Intermediate Similarity 0.774 NPC472123
Intermediate Similarity 0.7719 NPC469785
Intermediate Similarity 0.7717 NPC46413
Intermediate Similarity 0.7713 NPC229332
Intermediate Similarity 0.7711 NPC242556
Intermediate Similarity 0.7709 NPC293472
Intermediate Similarity 0.7709 NPC248454
Intermediate Similarity 0.7701 NPC311276
Intermediate Similarity 0.7701 NPC133366
Intermediate Similarity 0.7692 NPC165495
Intermediate Similarity 0.7688 NPC304187
Intermediate Similarity 0.7688 NPC477166
Intermediate Similarity 0.7688 NPC473320
Intermediate Similarity 0.7684 NPC6982
Intermediate Similarity 0.767 NPC317430
Intermediate Similarity 0.7667 NPC219336
Intermediate Similarity 0.7667 NPC213468
Intermediate Similarity 0.765 NPC15102
Intermediate Similarity 0.7624 NPC300688
Intermediate Similarity 0.7622 NPC321708
Intermediate Similarity 0.7619 NPC232130
Intermediate Similarity 0.7617 NPC473376
Intermediate Similarity 0.7616 NPC141353
Intermediate Similarity 0.7611 NPC15573
Intermediate Similarity 0.7611 NPC183662
Intermediate Similarity 0.7611 NPC151939
Intermediate Similarity 0.7611 NPC217372
Intermediate Similarity 0.7609 NPC94752
Intermediate Similarity 0.759 NPC314957
Intermediate Similarity 0.7582 NPC233936
Intermediate Similarity 0.7581 NPC95783
Intermediate Similarity 0.7578 NPC179365
Intermediate Similarity 0.7578 NPC475450
Intermediate Similarity 0.7571 NPC154293
Intermediate Similarity 0.7563 NPC320968
Intermediate Similarity 0.7561 NPC125746
Intermediate Similarity 0.756 NPC314372
Intermediate Similarity 0.7556 NPC267885
Intermediate Similarity 0.7541 NPC139291
Intermediate Similarity 0.7541 NPC163055
Intermediate Similarity 0.7541 NPC472108
Intermediate Similarity 0.7529 NPC230869
Intermediate Similarity 0.7527 NPC213629
Intermediate Similarity 0.7514 NPC49217
Intermediate Similarity 0.7513 NPC476874
Intermediate Similarity 0.75 NPC149155
Intermediate Similarity 0.75 NPC40779
Intermediate Similarity 0.75 NPC110500
Intermediate Similarity 0.75 NPC190007
Intermediate Similarity 0.75 NPC203468
Intermediate Similarity 0.75 NPC271734
Intermediate Similarity 0.7488 NPC473317
Intermediate Similarity 0.7485 NPC24678
Intermediate Similarity 0.7485 NPC33421
Intermediate Similarity 0.7485 NPC105818
Intermediate Similarity 0.7473 NPC88363
Intermediate Similarity 0.7473 NPC248041
Intermediate Similarity 0.7473 NPC126709
Intermediate Similarity 0.7463 NPC477114
Intermediate Similarity 0.7459 NPC94943
Intermediate Similarity 0.7457 NPC471458
Intermediate Similarity 0.7453 NPC473587
Intermediate Similarity 0.7444 NPC97525
Intermediate Similarity 0.7443 NPC470203
Intermediate Similarity 0.744 NPC190296
Intermediate Similarity 0.7432 NPC469896
Intermediate Similarity 0.743 NPC194411
Intermediate Similarity 0.7425 NPC2949
Intermediate Similarity 0.7424 NPC475422
Intermediate Similarity 0.7423 NPC193761
Intermediate Similarity 0.7419 NPC235684
Intermediate Similarity 0.7418 NPC68354
Intermediate Similarity 0.7416 NPC109447
Intermediate Similarity 0.7412 NPC143872
Intermediate Similarity 0.7411 NPC87755
Intermediate Similarity 0.7407 NPC475428
Intermediate Similarity 0.7396 NPC473640
Intermediate Similarity 0.7396 NPC265576
Intermediate Similarity 0.7396 NPC171317
Intermediate Similarity 0.7394 NPC325252
Intermediate Similarity 0.7394 NPC329858
Intermediate Similarity 0.7391 NPC473762
Intermediate Similarity 0.7386 NPC470204
Intermediate Similarity 0.7382 NPC11445
Intermediate Similarity 0.7381 NPC469766
Intermediate Similarity 0.7379 NPC125597
Intermediate Similarity 0.7377 NPC283219
Intermediate Similarity 0.7374 NPC78020
Intermediate Similarity 0.7371 NPC129721
Intermediate Similarity 0.7366 NPC473189
Intermediate Similarity 0.7366 NPC188387
Intermediate Similarity 0.7366 NPC163421
Intermediate Similarity 0.736 NPC323927
Intermediate Similarity 0.7358 NPC100321
Intermediate Similarity 0.7358 NPC32200
Intermediate Similarity 0.7354 NPC243716
Intermediate Similarity 0.7351 NPC212535
Intermediate Similarity 0.7351 NPC472110
Intermediate Similarity 0.7351 NPC472109
Intermediate Similarity 0.734 NPC477714
Intermediate Similarity 0.734 NPC246700
Intermediate Similarity 0.7337 NPC198339
Intermediate Similarity 0.7337 NPC91179
Intermediate Similarity 0.733 NPC92796
Intermediate Similarity 0.733 NPC195239
Intermediate Similarity 0.733 NPC157828
Intermediate Similarity 0.733 NPC135141
Intermediate Similarity 0.7322 NPC145885
Intermediate Similarity 0.7322 NPC84827
Intermediate Similarity 0.7322 NPC14113
Intermediate Similarity 0.7321 NPC469761
Intermediate Similarity 0.7321 NPC469767
Intermediate Similarity 0.7321 NPC469784
Intermediate Similarity 0.7321 NPC469783
Intermediate Similarity 0.7321 NPC469768
Intermediate Similarity 0.7321 NPC469779
Intermediate Similarity 0.7321 NPC469780
Intermediate Similarity 0.732 NPC252338
Intermediate Similarity 0.7317 NPC473930
Intermediate Similarity 0.7313 NPC54744
Intermediate Similarity 0.731 NPC471191
Intermediate Similarity 0.7308 NPC37423
Intermediate Similarity 0.7308 NPC275305
Intermediate Similarity 0.7303 NPC247987
Intermediate Similarity 0.7302 NPC469501
Intermediate Similarity 0.7302 NPC469470
Intermediate Similarity 0.7301 NPC22079
Intermediate Similarity 0.7293 NPC158129
Intermediate Similarity 0.7291 NPC477715
Intermediate Similarity 0.7289 NPC218268
Intermediate Similarity 0.7288 NPC131718
Intermediate Similarity 0.7283 NPC133261
Intermediate Similarity 0.7282 NPC475506
Intermediate Similarity 0.7278 NPC473868
Intermediate Similarity 0.7278 NPC63157
Intermediate Similarity 0.7273 NPC473362
Intermediate Similarity 0.7273 NPC54420
Intermediate Similarity 0.7273 NPC299594
Intermediate Similarity 0.7273 NPC166492
Intermediate Similarity 0.7267 NPC21605
Intermediate Similarity 0.7267 NPC250361
Intermediate Similarity 0.7264 NPC153980

Drug Structure

External Identifiers

TTD   DIB010544
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  787.56
ALogP  0.8198
MLogP  4.65
XLogP  10.006
HDA  14
HBD  11
Rotatable Bonds  38
TPSA  263.38
RO5 Violation  4