NPASS drugs

Drug Information

Drug ID:	NPD7580
Drug Name:	Evacetrapib
Molecular Formula:	C31H36F6N6O2
Canonical SMILES:	OC(=O)[C@@H]1CC[C@H](CC1)CN1CCC[C@@H](c2c1c(C)cc(c2)C)N(c1nnn(n1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20-,22-,26-/m0/s1
Standard InCHIKey:	IHIUGIVXARLYHP-YBXDKENTSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7580

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	194
0.1-0.2	1043
0.2-0.3	4880
0.3-0.4	17335
0.4-0.5	5807
0.5-0.6	1548
0.6-0.7	83
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	0.6611	NPC225319
Remote Similarity	0.6575	NPC99632
Remote Similarity	0.6575	NPC282339
Remote Similarity	0.6464	NPC36495
Remote Similarity	0.6429	NPC474058
Remote Similarity	0.6364	NPC355
Remote Similarity	0.6328	NPC212799
Remote Similarity	0.6319	NPC104345
Remote Similarity	0.629	NPC278887
Remote Similarity	0.6289	NPC52262
Remote Similarity	0.625	NPC201424
Remote Similarity	0.625	NPC248117
Remote Similarity	0.6244	NPC329858
Remote Similarity	0.6243	NPC478076
Remote Similarity	0.623	NPC61013
Remote Similarity	0.623	NPC123241
Remote Similarity	0.6222	NPC66936
Remote Similarity	0.6211	NPC469938
Remote Similarity	0.6203	NPC472114
Remote Similarity	0.6203	NPC472115
Remote Similarity	0.6196	NPC193410
Remote Similarity	0.619	NPC318183
Remote Similarity	0.6184	NPC477065
Remote Similarity	0.618	NPC264589
Remote Similarity	0.6149	NPC83214
Remote Similarity	0.6129	NPC472117
Remote Similarity	0.6129	NPC472101
Remote Similarity	0.6129	NPC293458
Remote Similarity	0.6129	NPC472120
Remote Similarity	0.6127	NPC471123
Remote Similarity	0.6126	NPC475097
Remote Similarity	0.6114	NPC315051
Remote Similarity	0.6108	NPC471122
Remote Similarity	0.6087	NPC29285
Remote Similarity	0.6085	NPC473484
Remote Similarity	0.6082	NPC11149
Remote Similarity	0.608	NPC314333
Remote Similarity	0.6075	NPC309531
Remote Similarity	0.6075	NPC68650
Remote Similarity	0.6075	NPC472102
Remote Similarity	0.6067	NPC311330
Remote Similarity	0.6064	NPC472106
Remote Similarity	0.6059	NPC472542
Remote Similarity	0.6059	NPC314431
Remote Similarity	0.6059	NPC472541
Remote Similarity	0.6057	NPC469560
Remote Similarity	0.6056	NPC254798
Remote Similarity	0.6054	NPC153694
Remote Similarity	0.6054	NPC222029
Remote Similarity	0.6054	NPC211525
Remote Similarity	0.605	NPC276430
Remote Similarity	0.6043	NPC476231
Remote Similarity	0.6043	NPC469741
Remote Similarity	0.6041	NPC307396
Remote Similarity	0.6031	NPC99043
Remote Similarity	0.6031	NPC218594
Remote Similarity	0.6031	NPC213468
Remote Similarity	0.6023	NPC243162
Remote Similarity	0.6022	NPC97380
Remote Similarity	0.6022	NPC63210
Remote Similarity	0.6022	NPC148468
Remote Similarity	0.6022	NPC310403
Remote Similarity	0.6022	NPC263709
Remote Similarity	0.6022	NPC243673
Remote Similarity	0.602	NPC470317
Remote Similarity	0.6012	NPC472244
Remote Similarity	0.6012	NPC470343
Remote Similarity	0.601	NPC203202
Remote Similarity	0.601	NPC264482
Remote Similarity	0.601	NPC476441
Remote Similarity	0.601	NPC472540
Remote Similarity	0.601	NPC470787
Remote Similarity	0.601	NPC472539
Remote Similarity	0.601	NPC473376
Remote Similarity	0.6	NPC224970
Remote Similarity	0.6	NPC473322
Remote Similarity	0.6	NPC167724
Remote Similarity	0.6	NPC287358
Remote Similarity	0.6	NPC478039
Remote Similarity	0.6	NPC223595
Remote Similarity	0.6	NPC63047
Remote Similarity	0.6	NPC106118
Remote Similarity	0.6	NPC475248
Remote Similarity	0.599	NPC285622
Remote Similarity	0.599	NPC139085
Remote Similarity	0.599	NPC97584
Remote Similarity	0.599	NPC214626
Remote Similarity	0.599	NPC251212
Remote Similarity	0.5989	NPC473329
Remote Similarity	0.598	NPC472323
Remote Similarity	0.598	NPC471199
Remote Similarity	0.5979	NPC470069
Remote Similarity	0.5979	NPC471130
Remote Similarity	0.5979	NPC471124
Remote Similarity	0.5979	NPC52059
Remote Similarity	0.5979	NPC474081
Remote Similarity	0.5977	NPC300299
Remote Similarity	0.5976	NPC477937
Remote Similarity	0.5969	NPC472118
Remote Similarity	0.5969	NPC113626
Remote Similarity	0.5968	NPC113946
Remote Similarity	0.5961	NPC85066
Remote Similarity	0.5961	NPC181502
Remote Similarity	0.5961	NPC221687
Remote Similarity	0.5956	NPC154602
Remote Similarity	0.5956	NPC475763
Remote Similarity	0.5955	NPC471516
Remote Similarity	0.5951	NPC102008
Remote Similarity	0.5949	NPC474041
Remote Similarity	0.5946	NPC473297
Remote Similarity	0.5939	NPC226143
Remote Similarity	0.5936	NPC276085
Remote Similarity	0.5934	NPC109787
Remote Similarity	0.5931	NPC473375
Remote Similarity	0.5931	NPC97100
Remote Similarity	0.593	NPC255447
Remote Similarity	0.5928	NPC475607
Remote Similarity	0.5924	NPC285381
Remote Similarity	0.592	NPC313293
Remote Similarity	0.5918	NPC286994
Remote Similarity	0.5918	NPC15840
Remote Similarity	0.5918	NPC475685
Remote Similarity	0.5913	NPC162730
Remote Similarity	0.5907	NPC473743
Remote Similarity	0.5907	NPC473880
Remote Similarity	0.5907	NPC477976
Remote Similarity	0.5907	NPC96901
Remote Similarity	0.5905	NPC471191
Remote Similarity	0.5899	NPC22082
Remote Similarity	0.5899	NPC186284
Remote Similarity	0.5897	NPC186669
Remote Similarity	0.5897	NPC14849
Remote Similarity	0.5888	NPC475962
Remote Similarity	0.5885	NPC295548
Remote Similarity	0.5877	NPC472538
Remote Similarity	0.5876	NPC189812
Remote Similarity	0.5876	NPC475594
Remote Similarity	0.5876	NPC329688
Remote Similarity	0.5876	NPC470548
Remote Similarity	0.5873	NPC88970
Remote Similarity	0.5871	NPC175474
Remote Similarity	0.5871	NPC321708
Remote Similarity	0.5867	NPC321211
Remote Similarity	0.5867	NPC475761
Remote Similarity	0.586	NPC161827
Remote Similarity	0.5855	NPC292265
Remote Similarity	0.5854	NPC313673
Remote Similarity	0.5854	NPC303214
Remote Similarity	0.5851	NPC67056
Remote Similarity	0.5848	NPC476950
Remote Similarity	0.5846	NPC471743
Remote Similarity	0.5843	NPC472243
Remote Similarity	0.5843	NPC207554
Remote Similarity	0.5842	NPC22689
Remote Similarity	0.5842	NPC189116
Remote Similarity	0.5842	NPC5630
Remote Similarity	0.5842	NPC474059
Remote Similarity	0.5842	NPC105055
Remote Similarity	0.5838	NPC314098
Remote Similarity	0.5837	NPC474116
Remote Similarity	0.5829	NPC225400
Remote Similarity	0.5829	NPC472119
Remote Similarity	0.5829	NPC84317
Remote Similarity	0.5829	NPC316104
Remote Similarity	0.5829	NPC162417
Remote Similarity	0.5826	NPC248601
Remote Similarity	0.5825	NPC242269
Remote Similarity	0.5825	NPC276993
Remote Similarity	0.5825	NPC298851
Remote Similarity	0.5825	NPC210415
Remote Similarity	0.5825	NPC21752
Remote Similarity	0.5825	NPC181138
Remote Similarity	0.5825	NPC293255
Remote Similarity	0.5825	NPC162440
Remote Similarity	0.5825	NPC476425
Remote Similarity	0.5821	NPC473815
Remote Similarity	0.582	NPC315368
Remote Similarity	0.582	NPC143457
Remote Similarity	0.5819	NPC132636
Remote Similarity	0.5817	NPC313985
Remote Similarity	0.5817	NPC249150
Remote Similarity	0.5817	NPC195461
Remote Similarity	0.5817	NPC81654
Remote Similarity	0.5817	NPC79129
Remote Similarity	0.5817	NPC49196
Remote Similarity	0.5816	NPC234987
Remote Similarity	0.5814	NPC150863
Remote Similarity	0.5813	NPC203628
Remote Similarity	0.5812	NPC475420
Remote Similarity	0.5806	NPC469928
Remote Similarity	0.5806	NPC62995
Remote Similarity	0.5806	NPC330009
Remote Similarity	0.5803	NPC469915
Remote Similarity	0.5802	NPC470786
Remote Similarity	0.5802	NPC471155
Remote Similarity	0.5801	NPC314114
Remote Similarity	0.58	NPC259626
Remote Similarity	0.5797	NPC50503
Remote Similarity	0.5795	NPC13367
Remote Similarity	0.5795	NPC248862

Drug Structure

NPD7580 OpenBabel08211712022D 46 50 0 0 1 0 0 0 0 0999 V2000 -1.1360 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 -0.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 3.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 3.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7595 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 2.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6255 1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7595 3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 2.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 4.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 3.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 3.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 1.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4140 3.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6255 2.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9746 2.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 4.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 2.3046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3352 1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4915 3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 5.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 1.3434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 2.3406 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 0.8763 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 6.2289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 5.6656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 5.3064 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 1.5232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 0.6117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 0.5633 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 -4.1614 1.6423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 2.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4915 4.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3576 2.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2236 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 10 42 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 25 2 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 24 2 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 19 27 2 0 0 0 0 20 16 1 1 0 0 0 22 28 1 6 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 43 1 6 0 0 0 27 42 1 0 0 0 0 28 44 2 0 0 0 0 28 45 1 0 0 0 0 29 38 1 0 0 0 0 29 39 2 0 0 0 0 29 43 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 40 41 1 0 0 0 0 45 46 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	638.28
ALogP	3.3623
MLogP	3.33
XLogP	8.254
HDA	8
HBD	1
Rotatable Bonds	19
TPSA	87.38
RO5 Violation	1