NPASS drugs

Drug Information

Drug ID:	NPD6735
Drug Name:	Telotristat Ethyl
Molecular Formula:	C27H26ClF3N6O3
Canonical SMILES:	CCOC(=O)[C@H](Cc1ccc(cc1)c1cc(O[C@@H](C(F)(F)F)c2ccc(cc2n2ccc(n2)C)Cl)nc(=N)[nH]1)N
Standard InCHI:	InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1
Standard InCHIKey:	MDSQOJYHHZBZKA-GBXCKJPGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6735

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	342
0.1-0.2	2435
0.2-0.3	10254
0.3-0.4	13172
0.4-0.5	2284
0.5-0.6	1889
0.6-0.7	509
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.709	NPC104712
Intermediate Similarity	0.7042	NPC192712
Intermediate Similarity	0.7029	NPC125597
Intermediate Similarity	0.7025	NPC315062
Intermediate Similarity	0.7025	NPC267853
Remote Similarity	0.6996	NPC244897
Remote Similarity	0.6974	NPC476874
Remote Similarity	0.6939	NPC316411
Remote Similarity	0.6904	NPC473317
Remote Similarity	0.6894	NPC54744
Remote Similarity	0.6861	NPC471593
Remote Similarity	0.6838	NPC123839
Remote Similarity	0.683	NPC138370
Remote Similarity	0.6826	NPC193761
Remote Similarity	0.6816	NPC300114
Remote Similarity	0.6797	NPC314882
Remote Similarity	0.6793	NPC478157
Remote Similarity	0.679	NPC472762
Remote Similarity	0.6765	NPC36405
Remote Similarity	0.6752	NPC266249
Remote Similarity	0.6723	NPC478158
Remote Similarity	0.6721	NPC24370
Remote Similarity	0.6721	NPC89987
Remote Similarity	0.6721	NPC319232
Remote Similarity	0.6709	NPC118940
Remote Similarity	0.6667	NPC321708
Remote Similarity	0.6653	NPC477979
Remote Similarity	0.6652	NPC235684
Remote Similarity	0.6652	NPC67288
Remote Similarity	0.6639	NPC64216
Remote Similarity	0.6639	NPC318299
Remote Similarity	0.6636	NPC14113
Remote Similarity	0.6636	NPC84827
Remote Similarity	0.6636	NPC145885
Remote Similarity	0.6628	NPC478006
Remote Similarity	0.6627	NPC323752
Remote Similarity	0.6627	NPC323198
Remote Similarity	0.6627	NPC180504
Remote Similarity	0.6624	NPC473376
Remote Similarity	0.6614	NPC177056
Remote Similarity	0.6611	NPC317752
Remote Similarity	0.661	NPC476465
Remote Similarity	0.6607	NPC282103
Remote Similarity	0.6604	NPC476464
Remote Similarity	0.6591	NPC267885
Remote Similarity	0.657	NPC281049
Remote Similarity	0.6568	NPC243850
Remote Similarity	0.6562	NPC284678
Remote Similarity	0.6553	NPC327592
Remote Similarity	0.6545	NPC149155
Remote Similarity	0.6545	NPC469938
Remote Similarity	0.6545	NPC203468
Remote Similarity	0.6545	NPC110500
Remote Similarity	0.6532	NPC126709
Remote Similarity	0.6532	NPC248041
Remote Similarity	0.6532	NPC213468
Remote Similarity	0.6525	NPC317373
Remote Similarity	0.6504	NPC314056
Remote Similarity	0.6494	NPC245916
Remote Similarity	0.6479	NPC315467
Remote Similarity	0.6478	NPC198673
Remote Similarity	0.6473	NPC221100
Remote Similarity	0.6473	NPC234078
Remote Similarity	0.6473	NPC71037
Remote Similarity	0.6462	NPC56271
Remote Similarity	0.6457	NPC283219
Remote Similarity	0.6456	NPC82053
Remote Similarity	0.6455	NPC478010
Remote Similarity	0.6455	NPC478009
Remote Similarity	0.6453	NPC45459
Remote Similarity	0.6453	NPC315491
Remote Similarity	0.6453	NPC214428
Remote Similarity	0.6452	NPC311276
Remote Similarity	0.6444	NPC469358
Remote Similarity	0.6438	NPC63751
Remote Similarity	0.6438	NPC168911
Remote Similarity	0.6435	NPC55493
Remote Similarity	0.6432	NPC315555
Remote Similarity	0.6432	NPC153980
Remote Similarity	0.6432	NPC207020
Remote Similarity	0.6432	NPC94752
Remote Similarity	0.6432	NPC6865
Remote Similarity	0.6431	NPC478013
Remote Similarity	0.6429	NPC323927
Remote Similarity	0.6426	NPC300183
Remote Similarity	0.6425	NPC313791
Remote Similarity	0.6423	NPC2395
Remote Similarity	0.642	NPC471192
Remote Similarity	0.642	NPC62995
Remote Similarity	0.6419	NPC314333
Remote Similarity	0.6416	NPC228835
Remote Similarity	0.6411	NPC235885
Remote Similarity	0.6411	NPC474196
Remote Similarity	0.641	NPC103361
Remote Similarity	0.641	NPC123395
Remote Similarity	0.6405	NPC229348
Remote Similarity	0.6404	NPC278434
Remote Similarity	0.639	NPC72956
Remote Similarity	0.639	NPC320968
Remote Similarity	0.6388	NPC280290
Remote Similarity	0.6387	NPC238457
Remote Similarity	0.6381	NPC171393
Remote Similarity	0.6381	NPC295452
Remote Similarity	0.6379	NPC135950
Remote Similarity	0.6379	NPC19692
Remote Similarity	0.6379	NPC220151
Remote Similarity	0.6374	NPC471536
Remote Similarity	0.6371	NPC98715
Remote Similarity	0.6368	NPC239954
Remote Similarity	0.6364	NPC471194
Remote Similarity	0.6364	NPC471193
Remote Similarity	0.6364	NPC78020
Remote Similarity	0.6364	NPC75634
Remote Similarity	0.6356	NPC469896
Remote Similarity	0.6353	NPC28945
Remote Similarity	0.6353	NPC15801
Remote Similarity	0.6348	NPC329858
Remote Similarity	0.6345	NPC285558
Remote Similarity	0.634	NPC74413
Remote Similarity	0.6339	NPC111275
Remote Similarity	0.6339	NPC59269
Remote Similarity	0.6337	NPC478012
Remote Similarity	0.6337	NPC478011
Remote Similarity	0.6329	NPC474116
Remote Similarity	0.6329	NPC328596
Remote Similarity	0.6329	NPC328318
Remote Similarity	0.6327	NPC192270
Remote Similarity	0.6322	NPC82370
Remote Similarity	0.6318	NPC474561
Remote Similarity	0.6318	NPC49954
Remote Similarity	0.6316	NPC474195
Remote Similarity	0.6316	NPC472099
Remote Similarity	0.6316	NPC99939
Remote Similarity	0.6316	NPC15102
Remote Similarity	0.6316	NPC308931
Remote Similarity	0.6314	NPC312870
Remote Similarity	0.6314	NPC199851
Remote Similarity	0.6314	NPC314176
Remote Similarity	0.6314	NPC294909
Remote Similarity	0.6314	NPC128265
Remote Similarity	0.6314	NPC254240
Remote Similarity	0.6311	NPC313640
Remote Similarity	0.6311	NPC11126
Remote Similarity	0.6307	NPC162860
Remote Similarity	0.6304	NPC196251
Remote Similarity	0.6304	NPC111602
Remote Similarity	0.6304	NPC102338
Remote Similarity	0.6304	NPC63199
Remote Similarity	0.6301	NPC102423
Remote Similarity	0.6299	NPC220852
Remote Similarity	0.6298	NPC474916
Remote Similarity	0.6298	NPC102008
Remote Similarity	0.6296	NPC169586
Remote Similarity	0.6293	NPC304187
Remote Similarity	0.6293	NPC472292
Remote Similarity	0.6293	NPC473342
Remote Similarity	0.6293	NPC477167
Remote Similarity	0.6293	NPC477166
Remote Similarity	0.6292	NPC46225
Remote Similarity	0.6292	NPC225821
Remote Similarity	0.629	NPC60621
Remote Similarity	0.6289	NPC240384
Remote Similarity	0.6289	NPC285343
Remote Similarity	0.6288	NPC160381
Remote Similarity	0.6287	NPC471944
Remote Similarity	0.6286	NPC74969
Remote Similarity	0.6285	NPC260434
Remote Similarity	0.6284	NPC131718
Remote Similarity	0.6282	NPC242209
Remote Similarity	0.6277	NPC95783
Remote Similarity	0.6277	NPC83111
Remote Similarity	0.6277	NPC321939
Remote Similarity	0.6271	NPC241024
Remote Similarity	0.6271	NPC32200
Remote Similarity	0.6267	NPC28848
Remote Similarity	0.6267	NPC68354
Remote Similarity	0.6267	NPC293472
Remote Similarity	0.6267	NPC14325
Remote Similarity	0.6267	NPC151939
Remote Similarity	0.6266	NPC127677
Remote Similarity	0.6266	NPC258062
Remote Similarity	0.6261	NPC162730
Remote Similarity	0.6261	NPC260900
Remote Similarity	0.6261	NPC17059
Remote Similarity	0.626	NPC472285
Remote Similarity	0.626	NPC471197
Remote Similarity	0.626	NPC312645
Remote Similarity	0.6256	NPC282231
Remote Similarity	0.6255	NPC227582
Remote Similarity	0.625	NPC277350
Remote Similarity	0.6245	NPC470729
Remote Similarity	0.6245	NPC477176
Remote Similarity	0.6245	NPC470730
Remote Similarity	0.6245	NPC477175
Remote Similarity	0.6245	NPC470497
Remote Similarity	0.6244	NPC54988
Remote Similarity	0.6239	NPC55772
Remote Similarity	0.6239	NPC176199
Remote Similarity	0.6239	NPC215795
Remote Similarity	0.6235	NPC96321

Drug Structure

NPD6735 OpenBabel08211710072D 44 47 0 0 1 0 0 0 0 0999 V2000 -8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 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 -6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 15 1 0 0 0 0 3 39 1 0 0 0 0 4 6 1 0 0 0 0 4 16 2 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 21 2 0 0 0 0 14 23 1 0 0 0 0 15 36 2 0 0 0 0 17 21 1 0 0 0 0 18 28 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 12 1 6 0 0 0 20 25 1 0 0 0 0 20 32 1 0 0 0 0 21 34 1 0 0 0 0 22 37 1 0 0 0 0 23 35 2 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 1 0 0 0 25 38 2 0 0 0 0 25 39 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 32 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 36 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014457
DrugBank
ChEMBL
IUPHAR/BPS	9490
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	574.17
ALogP	1.0387
MLogP	3
XLogP	6.809
HDA	9
HBD	3
Rotatable Bonds	18
TPSA	127.09
RO5 Violation	2