NPASS drugs

Drug Information

Drug ID:	NPD6489
Drug Name:	Torcetrapib
Molecular Formula:	C26H25F9N2O4
Canonical SMILES:	CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
Standard InCHIKey:	CMSGWTNRGKRWGS-NQIIRXRSSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6489

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	119
0.1-0.2	1257
0.2-0.3	9467
0.3-0.4	13375
0.4-0.5	4706
0.5-0.6	1716
0.6-0.7	241
0.7-0.8	9
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	0.7705	NPC291610
Intermediate Similarity	0.7576	NPC228515
Intermediate Similarity	0.7463	NPC316582
Intermediate Similarity	0.7211	NPC22082
Intermediate Similarity	0.7211	NPC186284
Intermediate Similarity	0.7034	NPC313352
Intermediate Similarity	0.7027	NPC130251
Intermediate Similarity	0.7025	NPC225319
Intermediate Similarity	0.7013	NPC243756
Remote Similarity	0.6906	NPC475915
Remote Similarity	0.6906	NPC314192
Remote Similarity	0.6884	NPC226143
Remote Similarity	0.6846	NPC469560
Remote Similarity	0.6815	NPC187036
Remote Similarity	0.6795	NPC66936
Remote Similarity	0.6795	NPC154602
Remote Similarity	0.6792	NPC113946
Remote Similarity	0.6755	NPC301760
Remote Similarity	0.6753	NPC264589
Remote Similarity	0.6752	NPC122106
Remote Similarity	0.6739	NPC313449
Remote Similarity	0.6739	NPC192209
Remote Similarity	0.6736	NPC478079
Remote Similarity	0.6733	NPC83214
Remote Similarity	0.6731	NPC473329
Remote Similarity	0.673	NPC469536
Remote Similarity	0.6711	NPC471123
Remote Similarity	0.671	NPC212799
Remote Similarity	0.6692	NPC302790
Remote Similarity	0.6687	NPC61013
Remote Similarity	0.6687	NPC473743
Remote Similarity	0.6667	NPC282339
Remote Similarity	0.6667	NPC252794
Remote Similarity	0.6667	NPC469537
Remote Similarity	0.6667	NPC472101
Remote Similarity	0.6667	NPC257490
Remote Similarity	0.6667	NPC109787
Remote Similarity	0.6667	NPC472120
Remote Similarity	0.6667	NPC287358
Remote Similarity	0.6667	NPC99632
Remote Similarity	0.6644	NPC473417
Remote Similarity	0.6621	NPC476950
Remote Similarity	0.6615	NPC239854
Remote Similarity	0.6605	NPC248117
Remote Similarity	0.66	NPC325599
Remote Similarity	0.6594	NPC288232
Remote Similarity	0.6571	NPC264580
Remote Similarity	0.6569	NPC296163
Remote Similarity	0.656	NPC470926
Remote Similarity	0.6552	NPC250476
Remote Similarity	0.6543	NPC193410
Remote Similarity	0.6541	NPC285381
Remote Similarity	0.6536	NPC470301
Remote Similarity	0.6525	NPC177684
Remote Similarity	0.6525	NPC291962
Remote Similarity	0.6522	NPC29285
Remote Similarity	0.6506	NPC475248
Remote Similarity	0.6506	NPC63047
Remote Similarity	0.6503	NPC201424
Remote Similarity	0.65	NPC478076
Remote Similarity	0.6488	NPC214626
Remote Similarity	0.6488	NPC251212
Remote Similarity	0.6488	NPC139085
Remote Similarity	0.6485	NPC475420
Remote Similarity	0.6485	NPC472106
Remote Similarity	0.6483	NPC470343
Remote Similarity	0.6483	NPC122718
Remote Similarity	0.6483	NPC472244
Remote Similarity	0.6481	NPC123241
Remote Similarity	0.6481	NPC222029
Remote Similarity	0.6479	NPC161956
Remote Similarity	0.6479	NPC258531
Remote Similarity	0.6479	NPC112373
Remote Similarity	0.6478	NPC475763
Remote Similarity	0.6471	NPC243162
Remote Similarity	0.6466	NPC473418
Remote Similarity	0.6463	NPC472117
Remote Similarity	0.646	NPC473297
Remote Similarity	0.6449	NPC57051
Remote Similarity	0.6446	NPC214960
Remote Similarity	0.6446	NPC279527
Remote Similarity	0.6442	NPC276085
Remote Similarity	0.6429	NPC313673
Remote Similarity	0.6429	NPC318183
Remote Similarity	0.6424	NPC300299
Remote Similarity	0.6405	NPC314102
Remote Similarity	0.6405	NPC251722
Remote Similarity	0.6402	NPC309531
Remote Similarity	0.6402	NPC472102
Remote Similarity	0.6395	NPC286994
Remote Similarity	0.6391	NPC96901
Remote Similarity	0.6391	NPC473880
Remote Similarity	0.6389	NPC268534
Remote Similarity	0.6384	NPC473298
Remote Similarity	0.6382	NPC267508
Remote Similarity	0.638	NPC104345
Remote Similarity	0.6376	NPC231382
Remote Similarity	0.6374	NPC28848
Remote Similarity	0.6374	NPC14325
Remote Similarity	0.637	NPC434
Remote Similarity	0.637	NPC79618
Remote Similarity	0.6369	NPC116519
Remote Similarity	0.6364	NPC293458
Remote Similarity	0.6358	NPC162417
Remote Similarity	0.6358	NPC316104
Remote Similarity	0.6353	NPC475097
Remote Similarity	0.6341	NPC36495
Remote Similarity	0.6335	NPC117032
Remote Similarity	0.6329	NPC469735
Remote Similarity	0.6323	NPC104483
Remote Similarity	0.632	NPC111233
Remote Similarity	0.6319	NPC215519
Remote Similarity	0.6316	NPC264482
Remote Similarity	0.6316	NPC203202
Remote Similarity	0.631	NPC224970
Remote Similarity	0.631	NPC223595
Remote Similarity	0.631	NPC167724
Remote Similarity	0.6303	NPC474058
Remote Similarity	0.6294	NPC285622
Remote Similarity	0.6289	NPC469740
Remote Similarity	0.6284	NPC145754
Remote Similarity	0.6273	NPC206592
Remote Similarity	0.6272	NPC116961
Remote Similarity	0.6265	NPC176983
Remote Similarity	0.6265	NPC469741
Remote Similarity	0.6258	NPC315051
Remote Similarity	0.6243	NPC6974
Remote Similarity	0.6242	NPC150863
Remote Similarity	0.6242	NPC308197
Remote Similarity	0.6228	NPC328270
Remote Similarity	0.6226	NPC472100
Remote Similarity	0.6226	NPC470440
Remote Similarity	0.6225	NPC53044
Remote Similarity	0.6221	NPC320147
Remote Similarity	0.622	NPC191444
Remote Similarity	0.6215	NPC311858
Remote Similarity	0.6213	NPC33507
Remote Similarity	0.6212	NPC75496
Remote Similarity	0.6203	NPC311330
Remote Similarity	0.6203	NPC314186
Remote Similarity	0.62	NPC472245
Remote Similarity	0.62	NPC187231
Remote Similarity	0.62	NPC280807
Remote Similarity	0.62	NPC9856
Remote Similarity	0.62	NPC314431
Remote Similarity	0.6199	NPC242269
Remote Similarity	0.6199	NPC476425
Remote Similarity	0.6193	NPC470003
Remote Similarity	0.6188	NPC254798
Remote Similarity	0.6185	NPC260075
Remote Similarity	0.6185	NPC186669
Remote Similarity	0.6178	NPC238499
Remote Similarity	0.6164	NPC39818
Remote Similarity	0.6159	NPC161827
Remote Similarity	0.6154	NPC221687
Remote Similarity	0.6154	NPC472115
Remote Similarity	0.6154	NPC472114
Remote Similarity	0.6154	NPC329430
Remote Similarity	0.6149	NPC21605
Remote Similarity	0.6149	NPC218594
Remote Similarity	0.6149	NPC99043
Remote Similarity	0.6149	NPC242000
Remote Similarity	0.6145	NPC6436
Remote Similarity	0.6142	NPC176858
Remote Similarity	0.6138	NPC279385
Remote Similarity	0.6138	NPC179605
Remote Similarity	0.6136	NPC159963
Remote Similarity	0.6136	NPC256288
Remote Similarity	0.6125	NPC478039
Remote Similarity	0.6121	NPC477156
Remote Similarity	0.6121	NPC477157
Remote Similarity	0.6118	NPC44805
Remote Similarity	0.6118	NPC8761
Remote Similarity	0.6115	NPC2823
Remote Similarity	0.6115	NPC471164
Remote Similarity	0.6114	NPC11149
Remote Similarity	0.6111	NPC81561
Remote Similarity	0.6111	NPC318086
Remote Similarity	0.6108	NPC320064
Remote Similarity	0.6108	NPC255229
Remote Similarity	0.6108	NPC81229
Remote Similarity	0.6107	NPC322433
Remote Similarity	0.6102	NPC2933
Remote Similarity	0.6096	NPC103292
Remote Similarity	0.6094	NPC78154
Remote Similarity	0.6089	NPC14994
Remote Similarity	0.6089	NPC181928
Remote Similarity	0.6087	NPC164802
Remote Similarity	0.6084	NPC211525
Remote Similarity	0.6084	NPC153694
Remote Similarity	0.6077	NPC129909
Remote Similarity	0.6074	NPC33421
Remote Similarity	0.6071	NPC85651
Remote Similarity	0.6071	NPC194881
Remote Similarity	0.6071	NPC286871
Remote Similarity	0.6069	NPC54102
Remote Similarity	0.6069	NPC189812
Remote Similarity	0.6069	NPC329338
Remote Similarity	0.6069	NPC162689
Remote Similarity	0.6069	NPC329688

Drug Structure

NPD6489 OpenBabel08211710072D 41 43 0 0 1 0 0 0 0 0999 V2000 -0.0000 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 -1.7321 -4.0000 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -3.4641 -1.0000 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 -0.8660 0.5000 0.0000 C 0 0 2 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 0.0000 -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 1 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9282 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4282 -1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 4 1 1 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 36 1 1 0 0 0 22 36 1 0 0 0 0 22 38 2 0 0 0 0 22 40 1 0 0 0 0 23 37 1 0 0 0 0 23 39 2 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000252
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	159325
ChEBI
CAS Number

Drug Properties

Molecular Weight	600.17
ALogP	2.9674
MLogP	2.67
XLogP	8.9
HDA	6
HBD	0
Rotatable Bonds	24
TPSA	59.08
RO5 Violation	2