NPASS drugs

Drug Information

Drug ID:	NPD7669
Drug Name:	Elagolix
Molecular Formula:	C32H30F5N3O5
Canonical SMILES:	COc1cccc(c1F)c1c(=O)n(C[C@@H](c2ccccc2)NCCCC(=O)O)c(=O)n(c1C)Cc1c(F)cccc1C(F)(F)F
Standard InCHI:	InChI=1S/C32H30F5N3O5/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)/t25-/m0/s1
Standard InCHIKey:	HEAUOKZIVMZVQL-VWLOTQADSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7669

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	217
0.1-0.2	1087
0.2-0.3	4695
0.3-0.4	8150
0.4-0.5	5889
0.5-0.6	10004
0.6-0.7	845
0.7-0.8	3
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	0.7129	NPC197125
Intermediate Similarity	0.7056	NPC235194
Intermediate Similarity	0.702	NPC116007
Remote Similarity	0.6866	NPC124626
Remote Similarity	0.6863	NPC469815
Remote Similarity	0.6863	NPC469816
Remote Similarity	0.6853	NPC222524
Remote Similarity	0.685	NPC83511
Remote Similarity	0.6837	NPC4669
Remote Similarity	0.6832	NPC174122
Remote Similarity	0.6832	NPC64140
Remote Similarity	0.6831	NPC9373
Remote Similarity	0.6823	NPC476569
Remote Similarity	0.6806	NPC135006
Remote Similarity	0.68	NPC138083
Remote Similarity	0.6791	NPC119669
Remote Similarity	0.6782	NPC234069
Remote Similarity	0.678	NPC266425
Remote Similarity	0.6774	NPC60538
Remote Similarity	0.6774	NPC207824
Remote Similarity	0.6761	NPC46990
Remote Similarity	0.6748	NPC125924
Remote Similarity	0.6737	NPC57512
Remote Similarity	0.6737	NPC29647
Remote Similarity	0.6736	NPC475393
Remote Similarity	0.6735	NPC164608
Remote Similarity	0.6734	NPC121400
Remote Similarity	0.6715	NPC24228
Remote Similarity	0.6702	NPC76213
Remote Similarity	0.6702	NPC79328
Remote Similarity	0.6702	NPC277669
Remote Similarity	0.6701	NPC108434
Remote Similarity	0.6701	NPC475215
Remote Similarity	0.6701	NPC196243
Remote Similarity	0.67	NPC169387
Remote Similarity	0.67	NPC477259
Remote Similarity	0.67	NPC99723
Remote Similarity	0.6684	NPC153631
Remote Similarity	0.6682	NPC478007
Remote Similarity	0.6682	NPC207971
Remote Similarity	0.6682	NPC473460
Remote Similarity	0.6667	NPC474059
Remote Similarity	0.6667	NPC477258
Remote Similarity	0.6651	NPC5374
Remote Similarity	0.665	NPC73555
Remote Similarity	0.6635	NPC281629
Remote Similarity	0.6634	NPC102760
Remote Similarity	0.6632	NPC477564
Remote Similarity	0.6632	NPC2295
Remote Similarity	0.6622	NPC478008
Remote Similarity	0.6617	NPC314659
Remote Similarity	0.6615	NPC4138
Remote Similarity	0.6615	NPC121275
Remote Similarity	0.6615	NPC284183
Remote Similarity	0.6615	NPC209377
Remote Similarity	0.6602	NPC226708
Remote Similarity	0.66	NPC32064
Remote Similarity	0.6598	NPC304074
Remote Similarity	0.6598	NPC471771
Remote Similarity	0.6598	NPC290755
Remote Similarity	0.6597	NPC80129
Remote Similarity	0.6597	NPC319320
Remote Similarity	0.6597	NPC287757
Remote Similarity	0.6597	NPC187022
Remote Similarity	0.6585	NPC208890
Remote Similarity	0.6585	NPC283207
Remote Similarity	0.6585	NPC5630
Remote Similarity	0.6583	NPC256935
Remote Similarity	0.6582	NPC195392
Remote Similarity	0.6582	NPC223077
Remote Similarity	0.6582	NPC56887
Remote Similarity	0.6582	NPC193853
Remote Similarity	0.6579	NPC476580
Remote Similarity	0.6575	NPC38964
Remote Similarity	0.6573	NPC473422
Remote Similarity	0.6573	NPC268077
Remote Similarity	0.6573	NPC87714
Remote Similarity	0.6569	NPC21425
Remote Similarity	0.6567	NPC197335
Remote Similarity	0.6559	NPC185838
Remote Similarity	0.6546	NPC223207
Remote Similarity	0.6545	NPC126556
Remote Similarity	0.6543	NPC135538
Remote Similarity	0.6543	NPC428
Remote Similarity	0.6543	NPC24233
Remote Similarity	0.6543	NPC147390
Remote Similarity	0.6543	NPC476571
Remote Similarity	0.6543	NPC246587
Remote Similarity	0.6542	NPC246140
Remote Similarity	0.6542	NPC195787
Remote Similarity	0.654	NPC242728
Remote Similarity	0.654	NPC471031
Remote Similarity	0.654	NPC469689
Remote Similarity	0.6538	NPC471316
Remote Similarity	0.6533	NPC67978
Remote Similarity	0.6533	NPC303581
Remote Similarity	0.6531	NPC306669
Remote Similarity	0.6528	NPC93653
Remote Similarity	0.6524	NPC71124
Remote Similarity	0.6524	NPC17677
Remote Similarity	0.6524	NPC100863
Remote Similarity	0.6522	NPC474915
Remote Similarity	0.6522	NPC328750
Remote Similarity	0.6522	NPC213206
Remote Similarity	0.6522	NPC188163
Remote Similarity	0.652	NPC87391
Remote Similarity	0.652	NPC262725
Remote Similarity	0.6517	NPC241704
Remote Similarity	0.6516	NPC82056
Remote Similarity	0.6515	NPC86469
Remote Similarity	0.651	NPC93593
Remote Similarity	0.65	NPC474473
Remote Similarity	0.6497	NPC198254
Remote Similarity	0.6497	NPC256012
Remote Similarity	0.6497	NPC276506
Remote Similarity	0.6497	NPC476573
Remote Similarity	0.6497	NPC268503
Remote Similarity	0.6497	NPC42549
Remote Similarity	0.6497	NPC35627
Remote Similarity	0.6497	NPC250846
Remote Similarity	0.6497	NPC317272
Remote Similarity	0.6497	NPC274198
Remote Similarity	0.6497	NPC240841
Remote Similarity	0.6497	NPC81247
Remote Similarity	0.6495	NPC7393
Remote Similarity	0.6493	NPC267414
Remote Similarity	0.6489	NPC321505
Remote Similarity	0.6489	NPC476151
Remote Similarity	0.6489	NPC179825
Remote Similarity	0.6489	NPC191376
Remote Similarity	0.6489	NPC324081
Remote Similarity	0.6482	NPC109925
Remote Similarity	0.6482	NPC159767
Remote Similarity	0.6482	NPC155506
Remote Similarity	0.6481	NPC207873
Remote Similarity	0.6481	NPC100573
Remote Similarity	0.6477	NPC170503
Remote Similarity	0.6477	NPC25084
Remote Similarity	0.6477	NPC301163
Remote Similarity	0.6477	NPC203784
Remote Similarity	0.6477	NPC126519
Remote Similarity	0.6477	NPC247639
Remote Similarity	0.6474	NPC97221
Remote Similarity	0.6474	NPC192768
Remote Similarity	0.6474	NPC151895
Remote Similarity	0.6474	NPC220858
Remote Similarity	0.6474	NPC13397
Remote Similarity	0.6474	NPC88249
Remote Similarity	0.6473	NPC473407
Remote Similarity	0.6473	NPC22476
Remote Similarity	0.6473	NPC473378
Remote Similarity	0.6471	NPC315542
Remote Similarity	0.6471	NPC299806
Remote Similarity	0.6468	NPC308267
Remote Similarity	0.6467	NPC314682
Remote Similarity	0.6465	NPC477161
Remote Similarity	0.6464	NPC470441
Remote Similarity	0.6464	NPC473360
Remote Similarity	0.6462	NPC158900
Remote Similarity	0.6462	NPC476661
Remote Similarity	0.6459	NPC198401
Remote Similarity	0.6457	NPC170101
Remote Similarity	0.6455	NPC298449
Remote Similarity	0.6453	NPC220961
Remote Similarity	0.6453	NPC32154
Remote Similarity	0.6453	NPC27887
Remote Similarity	0.6452	NPC476567
Remote Similarity	0.6452	NPC136860
Remote Similarity	0.6452	NPC128019
Remote Similarity	0.645	NPC472894
Remote Similarity	0.6448	NPC253429
Remote Similarity	0.6448	NPC238412
Remote Similarity	0.6441	NPC218323
Remote Similarity	0.6439	NPC276120
Remote Similarity	0.6438	NPC119722
Remote Similarity	0.6435	NPC308943
Remote Similarity	0.6435	NPC222561
Remote Similarity	0.6435	NPC478075
Remote Similarity	0.6432	NPC471489
Remote Similarity	0.6432	NPC476662
Remote Similarity	0.6432	NPC473748
Remote Similarity	0.6432	NPC470925
Remote Similarity	0.6432	NPC241055
Remote Similarity	0.6425	NPC120251
Remote Similarity	0.6425	NPC184026
Remote Similarity	0.6425	NPC54379
Remote Similarity	0.6425	NPC276588
Remote Similarity	0.6425	NPC469817
Remote Similarity	0.6425	NPC473569
Remote Similarity	0.6425	NPC2413
Remote Similarity	0.6425	NPC204828
Remote Similarity	0.6425	NPC189266
Remote Similarity	0.6425	NPC61332
Remote Similarity	0.6425	NPC110416
Remote Similarity	0.6425	NPC295691
Remote Similarity	0.6425	NPC193949
Remote Similarity	0.6425	NPC172765
Remote Similarity	0.6425	NPC5238
Remote Similarity	0.6425	NPC278799
Remote Similarity	0.6425	NPC240130

Drug Structure

NPD7669 OpenBabel08211712032D 47 50 0 0 1 0 0 0 0 0999 V2000 -2.5471 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 5.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 4.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 3.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 0.4902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6981 3.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 4.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 1.4706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 2.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7354 -2.3196 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 -1.4706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -1.9608 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 1.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.0000 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 5.0943 4.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 4.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 4.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 5.8824 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 46 1 0 0 0 0 42 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002721
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11250647
ChEBI
CAS Number

Drug Properties

Molecular Weight	631.21
ALogP	0.5904
MLogP	3.55
XLogP	7.259
HDA	7
HBD	2
Rotatable Bonds	21
TPSA	99.18
RO5 Violation	2