NPASS drugs

Drug Information

Drug ID:	NPD7668
Drug Name:	Elagolix Sodium
Molecular Formula:	C32H30F5N3O5.Na
Canonical SMILES:	COc1cccc(c1F)c1c(=O)n(C[C@@H](c2ccccc2)NCCCC(=O)[O-])c(=O)n(c1C)Cc1c(F)cccc1C(F)(F)F.[Na+]
Standard InCHI:	InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1
Standard InCHIKey:	DQYGXRQUFSRDCH-UQIIZPHYSA-M
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7668

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	252
0.1-0.2	1257
0.2-0.3	5428
0.3-0.4	7365
0.4-0.5	7403
0.5-0.6	8475
0.6-0.7	709
0.7-0.8	1
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	0.7128	NPC116007
Remote Similarity	0.6986	NPC197125
Remote Similarity	0.6959	NPC222524
Remote Similarity	0.6954	NPC83511
Remote Similarity	0.6943	NPC4669
Remote Similarity	0.6931	NPC476569
Remote Similarity	0.6904	NPC235194
Remote Similarity	0.6902	NPC119669
Remote Similarity	0.6897	NPC266425
Remote Similarity	0.6845	NPC57512
Remote Similarity	0.6842	NPC475393
Remote Similarity	0.6837	NPC121400
Remote Similarity	0.68	NPC169387
Remote Similarity	0.68	NPC477259
Remote Similarity	0.6789	NPC153631
Remote Similarity	0.6779	NPC207971
Remote Similarity	0.6765	NPC477258
Remote Similarity	0.6758	NPC9373
Remote Similarity	0.6748	NPC5374
Remote Similarity	0.6734	NPC102760
Remote Similarity	0.6717	NPC314659
Remote Similarity	0.6716	NPC469815
Remote Similarity	0.6716	NPC469816
Remote Similarity	0.6716	NPC124626
Remote Similarity	0.6702	NPC187022
Remote Similarity	0.6702	NPC80129
Remote Similarity	0.6684	NPC476580
Remote Similarity	0.6683	NPC208890
Remote Similarity	0.6683	NPC174122
Remote Similarity	0.6683	NPC64140
Remote Similarity	0.6667	NPC268077
Remote Similarity	0.6667	NPC21425
Remote Similarity	0.6667	NPC197335
Remote Similarity	0.665	NPC138083
Remote Similarity	0.6649	NPC135006
Remote Similarity	0.6634	NPC234069
Remote Similarity	0.6633	NPC67978
Remote Similarity	0.6633	NPC303581
Remote Similarity	0.6632	NPC93653
Remote Similarity	0.6632	NPC306669
Remote Similarity	0.663	NPC328750
Remote Similarity	0.663	NPC213206
Remote Similarity	0.663	NPC474915
Remote Similarity	0.663	NPC188163
Remote Similarity	0.662	NPC46990
Remote Similarity	0.6618	NPC100863
Remote Similarity	0.6618	NPC71124
Remote Similarity	0.6617	NPC87391
Remote Similarity	0.6615	NPC86469
Remote Similarity	0.6614	NPC93593
Remote Similarity	0.6613	NPC60538
Remote Similarity	0.6613	NPC207824
Remote Similarity	0.6602	NPC125924
Remote Similarity	0.6597	NPC7393
Remote Similarity	0.6582	NPC164608
Remote Similarity	0.6579	NPC126519
Remote Similarity	0.6579	NPC203784
Remote Similarity	0.6579	NPC301163
Remote Similarity	0.6579	NPC247639
Remote Similarity	0.6579	NPC29647
Remote Similarity	0.6579	NPC170503
Remote Similarity	0.6579	NPC25084
Remote Similarity	0.6578	NPC13397
Remote Similarity	0.6575	NPC314682
Remote Similarity	0.657	NPC24228
Remote Similarity	0.6569	NPC22476
Remote Similarity	0.6566	NPC308267
Remote Similarity	0.6557	NPC128019
Remote Similarity	0.6557	NPC136860
Remote Similarity	0.6557	NPC477161
Remote Similarity	0.6557	NPC476567
Remote Similarity	0.6556	NPC253429
Remote Similarity	0.6553	NPC198401
Remote Similarity	0.655	NPC27887
Remote Similarity	0.655	NPC220961
Remote Similarity	0.655	NPC99723
Remote Similarity	0.6548	NPC472894
Remote Similarity	0.6548	NPC475215
Remote Similarity	0.6548	NPC196243
Remote Similarity	0.6548	NPC108434
Remote Similarity	0.6545	NPC478007
Remote Similarity	0.6545	NPC79328
Remote Similarity	0.6543	NPC76213
Remote Similarity	0.6543	NPC277669
Remote Similarity	0.654	NPC473460
Remote Similarity	0.6538	NPC470925
Remote Similarity	0.6531	NPC473748
Remote Similarity	0.6531	NPC241055
Remote Similarity	0.6526	NPC308943
Remote Similarity	0.6526	NPC222561
Remote Similarity	0.652	NPC473569
Remote Similarity	0.652	NPC474059
Remote Similarity	0.6509	NPC475147
Remote Similarity	0.6508	NPC58661
Remote Similarity	0.6505	NPC476144
Remote Similarity	0.6505	NPC254957
Remote Similarity	0.6505	NPC16107
Remote Similarity	0.6505	NPC51957
Remote Similarity	0.6505	NPC210437
Remote Similarity	0.6505	NPC106295
Remote Similarity	0.65	NPC73555
Remote Similarity	0.649	NPC281629
Remote Similarity	0.6486	NPC478008
Remote Similarity	0.6485	NPC473007
Remote Similarity	0.6482	NPC181905
Remote Similarity	0.6474	NPC477564
Remote Similarity	0.6474	NPC470708
Remote Similarity	0.6474	NPC2295
Remote Similarity	0.6474	NPC217277
Remote Similarity	0.6471	NPC470019
Remote Similarity	0.6471	NPC7467
Remote Similarity	0.6471	NPC475959
Remote Similarity	0.6468	NPC243454
Remote Similarity	0.6468	NPC475479
Remote Similarity	0.6465	NPC227683
Remote Similarity	0.6462	NPC121275
Remote Similarity	0.6462	NPC209377
Remote Similarity	0.6462	NPC284183
Remote Similarity	0.6462	NPC231198
Remote Similarity	0.6462	NPC471651
Remote Similarity	0.6462	NPC4138
Remote Similarity	0.6459	NPC193906
Remote Similarity	0.6459	NPC23080
Remote Similarity	0.6456	NPC226708
Remote Similarity	0.6455	NPC476579
Remote Similarity	0.6455	NPC476568
Remote Similarity	0.645	NPC32064
Remote Similarity	0.6447	NPC307640
Remote Similarity	0.6443	NPC471771
Remote Similarity	0.6443	NPC304074
Remote Similarity	0.6443	NPC299582
Remote Similarity	0.6443	NPC290755
Remote Similarity	0.644	NPC287757
Remote Similarity	0.644	NPC319320
Remote Similarity	0.6439	NPC5630
Remote Similarity	0.6439	NPC473008
Remote Similarity	0.6439	NPC283207
Remote Similarity	0.6438	NPC38964
Remote Similarity	0.6436	NPC219162
Remote Similarity	0.6436	NPC92541
Remote Similarity	0.6436	NPC239584
Remote Similarity	0.6432	NPC256935
Remote Similarity	0.6432	NPC473422
Remote Similarity	0.6432	NPC87714
Remote Similarity	0.6429	NPC304659
Remote Similarity	0.6429	NPC56887
Remote Similarity	0.6429	NPC193853
Remote Similarity	0.6429	NPC86144
Remote Similarity	0.6429	NPC195392
Remote Similarity	0.6429	NPC223077
Remote Similarity	0.6425	NPC160692
Remote Similarity	0.6419	NPC285192
Remote Similarity	0.6409	NPC313327
Remote Similarity	0.6409	NPC126556
Remote Similarity	0.6402	NPC195787
Remote Similarity	0.6402	NPC246140
Remote Similarity	0.6398	NPC469689
Remote Similarity	0.6398	NPC185838
Remote Similarity	0.6398	NPC471031
Remote Similarity	0.6398	NPC242728
Remote Similarity	0.6394	NPC230313
Remote Similarity	0.6393	NPC55470
Remote Similarity	0.6392	NPC223207
Remote Similarity	0.6389	NPC475133
Remote Similarity	0.6383	NPC135538
Remote Similarity	0.6383	NPC428
Remote Similarity	0.6383	NPC476571
Remote Similarity	0.6383	NPC147390
Remote Similarity	0.6383	NPC24233
Remote Similarity	0.6383	NPC246587
Remote Similarity	0.6383	NPC130941
Remote Similarity	0.6381	NPC17677
Remote Similarity	0.638	NPC82056
Remote Similarity	0.6378	NPC2770
Remote Similarity	0.6378	NPC39103
Remote Similarity	0.6377	NPC475597
Remote Similarity	0.6377	NPC473716
Remote Similarity	0.6374	NPC471316
Remote Similarity	0.6373	NPC262725
Remote Similarity	0.6372	NPC157931
Remote Similarity	0.6368	NPC81733
Remote Similarity	0.6368	NPC326316
Remote Similarity	0.6368	NPC241704
Remote Similarity	0.6368	NPC5167
Remote Similarity	0.6368	NPC35680
Remote Similarity	0.6364	NPC73280
Remote Similarity	0.6359	NPC237579
Remote Similarity	0.6354	NPC216459
Remote Similarity	0.6354	NPC169742
Remote Similarity	0.6354	NPC123323
Remote Similarity	0.6354	NPC138365
Remote Similarity	0.6354	NPC138487
Remote Similarity	0.6354	NPC41178
Remote Similarity	0.6354	NPC11147
Remote Similarity	0.6351	NPC267414
Remote Similarity	0.6346	NPC471825
Remote Similarity	0.6345	NPC81247
Remote Similarity	0.6345	NPC256012
Remote Similarity	0.6345	NPC42549
Remote Similarity	0.6345	NPC250846

Drug Structure

NPD7668 OpenBabel08211712032D 47 49 0 0 1 0 0 0 0 0999 V2000 3.1774 -4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8158 -6.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9670 -7.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8158 -5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -6.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9670 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9670 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -6.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 -6.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 -4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -5.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -6.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2696 -5.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0261 -1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9670 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -6.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -7.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -4.4200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -3.4400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -8.2087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.3600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -7.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2696 -4.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 -5.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -5.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8158 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 -0.9900 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5722 -4.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -7.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -1.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -1.4200 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 7.4209 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 45 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 26 2 0 0 0 0 15 27 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 28 2 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 21 29 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 18 1 6 0 0 0 25 38 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 41 2 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 29 34 1 0 0 0 0 30 40 1 0 0 0 0 30 43 2 0 0 0 0 31 39 1 0 0 0 0 31 40 1 0 0 0 0 31 44 2 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 38 47 1 0 0 0 0 M CHG 2 42 -1 46 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	630.20
ALogP	-0.0874
MLogP	3.55
XLogP	6.778
HDA	7
HBD	1
Rotatable Bonds	21
TPSA	102.01
RO5 Violation	2