NPASS drugs

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.

Range	Similarity Score Range
0-0.1	307
0.1-0.2	1706
0.2-0.3	11898
0.3-0.4	11925
0.4-0.5	2243
0.5-0.6	1603
0.6-0.7	859
0.7-0.8	329
0.8-0.85	14
0.85-0.9	6
0.9-0.95	0
0.95-1	0

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

NPD8386 OpenBabel08211713012D 71 73 0 0 1 0 0 0 0 0999 V2000 -2.1409 4.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 3.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 4.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 0.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -2.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0483 0.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 0.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0483 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 2.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 1.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -0.7868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1940 2.1727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6310 1.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4932 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1940 3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 3.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -1.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1940 -3.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -5.2260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 -0.7868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 -2.2665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0483 3.6524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -3.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 -0.7868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 1.6794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 0.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 3.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 3.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -2.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1940 -0.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0483 -4.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1940 -5.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -5.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 -1.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 -2.7598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 -2.7598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -4.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0483 -1.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -0.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1940 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 4.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 3.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 42 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 43 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 30 2 0 0 0 0 25 29 1 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 34 2 0 0 0 0 29 35 2 0 0 0 0 30 34 1 0 0 0 0 30 42 1 0 0 0 0 31 17 1 1 0 0 0 31 36 1 0 0 0 0 31 44 1 0 0 0 0 32 18 1 6 0 0 0 32 37 1 0 0 0 0 32 52 1 0 0 0 0 33 25 1 1 0 0 0 33 38 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 43 1 0 0 0 0 35 54 1 0 0 0 0 36 53 2 3 0 0 0 36 55 1 0 0 0 0 37 49 2 3 0 0 0 37 56 1 0 0 0 0 38 52 2 3 0 0 0 38 57 1 0 0 0 0 39 45 2 0 0 0 0 39 46 1 0 0 0 0 39 50 1 0 0 0 0 40 47 2 0 0 0 0 40 48 1 0 0 0 0 40 51 1 0 0 0 0 44 58 1 0 0 0 0 44 59 1 0 0 0 0 45 60 1 0 0 0 0 46 61 1 0 0 0 0 46 62 1 0 0 0 0 47 63 1 0 0 0 0 48 64 1 0 0 0 0 48 65 1 0 0 0 0 50 66 1 0 0 0 0 51 67 1 0 0 0 0 54 68 1 0 0 0 0 55 69 1 0 0 0 0 56 70 1 0 0 0 0 57 71 1 0 0 0 0 M END $$$$

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