NPASS drugs

Drug Information

Drug ID:	NPD7995
Drug Name:	Sufugolix
Molecular Formula:	C36H31F2N5O4S
Canonical SMILES:	CON=C(Nc1ccc(cc1)c1sc2c(c1CN(Cc1ccccc1)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccccc1)O
Standard InCHI:	InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
Standard InCHIKey:	UCQSBGOFELXYIN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7995

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	315
0.1-0.2	2586
0.2-0.3	11466
0.3-0.4	12446
0.4-0.5	3215
0.5-0.6	803
0.6-0.7	59
0.7-0.8	0
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
Remote Similarity	0.672	NPC117032
Remote Similarity	0.6585	NPC141612
Remote Similarity	0.6585	NPC17273
Remote Similarity	0.6585	NPC135601
Remote Similarity	0.6583	NPC242269
Remote Similarity	0.6415	NPC472539
Remote Similarity	0.6415	NPC472540
Remote Similarity	0.6415	NPC470787
Remote Similarity	0.6402	NPC106118
Remote Similarity	0.6385	NPC472541
Remote Similarity	0.6385	NPC472542
Remote Similarity	0.634	NPC295021
Remote Similarity	0.6329	NPC21429
Remote Similarity	0.6305	NPC470548
Remote Similarity	0.6301	NPC225400
Remote Similarity	0.6294	NPC276085
Remote Similarity	0.6287	NPC355
Remote Similarity	0.6277	NPC2823
Remote Similarity	0.6273	NPC470786
Remote Similarity	0.6273	NPC472538
Remote Similarity	0.6273	NPC471155
Remote Similarity	0.6269	NPC473329
Remote Similarity	0.6257	NPC469560
Remote Similarity	0.6257	NPC83214
Remote Similarity	0.6256	NPC128582
Remote Similarity	0.6256	NPC177261
Remote Similarity	0.6244	NPC222029
Remote Similarity	0.6244	NPC270241
Remote Similarity	0.6237	NPC66936
Remote Similarity	0.622	NPC133003
Remote Similarity	0.6183	NPC300299
Remote Similarity	0.6165	NPC14849
Remote Similarity	0.6157	NPC471199
Remote Similarity	0.615	NPC276430
Remote Similarity	0.6135	NPC182057
Remote Similarity	0.6135	NPC147298
Remote Similarity	0.6135	NPC131450
Remote Similarity	0.6129	NPC316104
Remote Similarity	0.6129	NPC162417
Remote Similarity	0.6121	NPC19170
Remote Similarity	0.6119	NPC113056
Remote Similarity	0.6119	NPC138293
Remote Similarity	0.6111	NPC297862
Remote Similarity	0.6103	NPC313293
Remote Similarity	0.6099	NPC470491
Remote Similarity	0.6068	NPC248862
Remote Similarity	0.6068	NPC328611
Remote Similarity	0.6064	NPC471123
Remote Similarity	0.6063	NPC295548
Remote Similarity	0.6062	NPC313850
Remote Similarity	0.6054	NPC243850
Remote Similarity	0.6053	NPC207554
Remote Similarity	0.6051	NPC109787
Remote Similarity	0.6029	NPC286994
Remote Similarity	0.6029	NPC63047
Remote Similarity	0.6029	NPC475248
Remote Similarity	0.6027	NPC285192
Remote Similarity	0.6	NPC472118
Remote Similarity	0.6	NPC248601
Remote Similarity	0.5981	NPC473666
Remote Similarity	0.5981	NPC474041
Remote Similarity	0.5981	NPC475094
Remote Similarity	0.5972	NPC470205
Remote Similarity	0.597	NPC154478
Remote Similarity	0.5967	NPC268534
Remote Similarity	0.5961	NPC328270
Remote Similarity	0.5953	NPC324091
Remote Similarity	0.5952	NPC88110
Remote Similarity	0.595	NPC84317
Remote Similarity	0.5941	NPC309531
Remote Similarity	0.5941	NPC472102
Remote Similarity	0.5938	NPC471191
Remote Similarity	0.5938	NPC471164
Remote Similarity	0.5936	NPC207428
Remote Similarity	0.5928	NPC470822
Remote Similarity	0.5921	NPC153980
Remote Similarity	0.5921	NPC6865
Remote Similarity	0.5919	NPC477179
Remote Similarity	0.5914	NPC187231
Remote Similarity	0.5911	NPC469741
Remote Similarity	0.5903	NPC191817
Remote Similarity	0.5903	NPC475359
Remote Similarity	0.5897	NPC253987
Remote Similarity	0.5897	NPC312942
Remote Similarity	0.5897	NPC327095
Remote Similarity	0.5896	NPC470317
Remote Similarity	0.5894	NPC318183
Remote Similarity	0.5893	NPC477180
Remote Similarity	0.5893	NPC254850
Remote Similarity	0.5893	NPC477178
Remote Similarity	0.5893	NPC477181
Remote Similarity	0.5889	NPC226143
Remote Similarity	0.5887	NPC471197
Remote Similarity	0.5885	NPC475259
Remote Similarity	0.5885	NPC130251
Remote Similarity	0.5885	NPC471945
Remote Similarity	0.5885	NPC471950
Remote Similarity	0.5885	NPC471743
Remote Similarity	0.5885	NPC475607
Remote Similarity	0.5877	NPC72956
Remote Similarity	0.5872	NPC476817
Remote Similarity	0.5872	NPC40455
Remote Similarity	0.5867	NPC470490
Remote Similarity	0.5867	NPC477174
Remote Similarity	0.5867	NPC324445
Remote Similarity	0.5867	NPC477173
Remote Similarity	0.5862	NPC471198
Remote Similarity	0.586	NPC209389
Remote Similarity	0.5859	NPC471946
Remote Similarity	0.5859	NPC471951
Remote Similarity	0.5857	NPC474081
Remote Similarity	0.5847	NPC254698
Remote Similarity	0.5844	NPC471192
Remote Similarity	0.5841	NPC307396
Remote Similarity	0.5841	NPC470488
Remote Similarity	0.5837	NPC475594
Remote Similarity	0.5829	NPC280807
Remote Similarity	0.5829	NPC472245
Remote Similarity	0.5829	NPC314431
Remote Similarity	0.5826	NPC471741
Remote Similarity	0.5825	NPC214960
Remote Similarity	0.5825	NPC279527
Remote Similarity	0.5824	NPC257490
Remote Similarity	0.5819	NPC244425
Remote Similarity	0.5819	NPC15384
Remote Similarity	0.5795	NPC469537
Remote Similarity	0.5783	NPC471194
Remote Similarity	0.5783	NPC471193
Remote Similarity	0.5777	NPC471124
Remote Similarity	0.5776	NPC470731
Remote Similarity	0.5769	NPC279385
Remote Similarity	0.5769	NPC179605
Remote Similarity	0.5765	NPC136002
Remote Similarity	0.5764	NPC104345
Remote Similarity	0.576	NPC255909
Remote Similarity	0.5755	NPC475761
Remote Similarity	0.5753	NPC322433
Remote Similarity	0.5753	NPC252794
Remote Similarity	0.5748	NPC117027
Remote Similarity	0.5738	NPC103292
Remote Similarity	0.5737	NPC130655
Remote Similarity	0.5736	NPC472242
Remote Similarity	0.5735	NPC471122
Remote Similarity	0.5735	NPC36495
Remote Similarity	0.5734	NPC471196
Remote Similarity	0.5734	NPC471195
Remote Similarity	0.573	NPC192533
Remote Similarity	0.5722	NPC315051
Remote Similarity	0.5721	NPC477003
Remote Similarity	0.5714	NPC291962
Remote Similarity	0.5714	NPC126458
Remote Similarity	0.5714	NPC177684
Remote Similarity	0.5714	NPC478040
Remote Similarity	0.5714	NPC473815
Remote Similarity	0.5714	NPC285622
Remote Similarity	0.5708	NPC476460
Remote Similarity	0.5708	NPC470732
Remote Similarity	0.5708	NPC317701
Remote Similarity	0.5707	NPC39818
Remote Similarity	0.5707	NPC68650
Remote Similarity	0.57	NPC471130
Remote Similarity	0.57	NPC472106
Remote Similarity	0.5692	NPC22082
Remote Similarity	0.5692	NPC470301
Remote Similarity	0.5692	NPC186284
Remote Similarity	0.5692	NPC301760
Remote Similarity	0.5691	NPC150863
Remote Similarity	0.5688	NPC103119
Remote Similarity	0.5686	NPC61013
Remote Similarity	0.5683	NPC112373
Remote Similarity	0.5683	NPC161956
Remote Similarity	0.5683	NPC258531
Remote Similarity	0.568	NPC88970
Remote Similarity	0.568	NPC472117
Remote Similarity	0.568	NPC176983
Remote Similarity	0.568	NPC472101
Remote Similarity	0.568	NPC99632
Remote Similarity	0.568	NPC282339
Remote Similarity	0.568	NPC472120
Remote Similarity	0.5679	NPC63279
Remote Similarity	0.5667	NPC292265
Remote Similarity	0.5661	NPC473417
Remote Similarity	0.5659	NPC193410
Remote Similarity	0.5656	NPC297642
Remote Similarity	0.5652	NPC189116
Remote Similarity	0.5648	NPC471742
Remote Similarity	0.5642	NPC229484
Remote Similarity	0.5631	NPC225319
Remote Similarity	0.5631	NPC294693
Remote Similarity	0.5631	NPC248117
Remote Similarity	0.563	NPC220851
Remote Similarity	0.5622	NPC259626
Remote Similarity	0.5619	NPC122553
Remote Similarity	0.5619	NPC287358
Remote Similarity	0.5619	NPC471943
Remote Similarity	0.5616	NPC292675
Remote Similarity	0.5615	NPC472244
Remote Similarity	0.5615	NPC470343
Remote Similarity	0.5612	NPC471574
Remote Similarity	0.5611	NPC272458

Drug Structure

NPD7995 OpenBabel08211712032D 50 55 0 0 0 0 0 0 0 0999 V2000 3.8053 0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 6.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -1.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 -2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 -0.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 5.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 5.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 3.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 6.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -0.4911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 2.4554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 6.4299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 5.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 0.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 1.4732 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 1.7011 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 7.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 5.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 2.9250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 7.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 8.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 47 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 30 2 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 28 1 0 0 0 0 21 41 1 0 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 24 32 1 0 0 0 0 25 39 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 48 1 0 0 0 0 33 43 1 0 0 0 0 33 44 2 0 0 0 0 34 42 1 0 0 0 0 34 48 1 0 0 0 0 35 39 1 0 0 0 0 35 40 2 3 0 0 0 35 45 1 0 0 0 0 36 42 1 0 0 0 0 36 43 1 0 0 0 0 36 46 2 0 0 0 0 39 49 1 0 0 0 0 40 47 1 0 0 0 0 45 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC006081
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3038517
ChEBI
CAS Number

Drug Properties

Molecular Weight	667.21
ALogP	0.8228
MLogP	4.1
XLogP	9.822
HDA	7
HBD	2
Rotatable Bonds	16
TPSA	125.95
RO5 Violation	2