NPASS drugs

Drug Information

Drug ID:	NPD7400
Drug Name:	Anacetrapib
Molecular Formula:	C30H25F10NO3
Canonical SMILES:	COc1cc(F)c(cc1c1ccc(cc1CN1C(=O)O[C@@H]([C@@H]1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C
Standard InCHI:	InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
Standard InCHIKey:	MZZLGJHLQGUVPN-HAWMADMCSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7400

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	204
0.1-0.2	1187
0.2-0.3	4009
0.3-0.4	8647
0.4-0.5	5778
0.5-0.6	9744
0.6-0.7	1141
0.7-0.8	179
0.8-0.85	1
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	0.8012	NPC219162
Intermediate Similarity	0.7917	NPC233650
Intermediate Similarity	0.7888	NPC253883
Intermediate Similarity	0.7888	NPC95075
Intermediate Similarity	0.7888	NPC90844
Intermediate Similarity	0.7879	NPC244112
Intermediate Similarity	0.787	NPC134858
Intermediate Similarity	0.784	NPC130941
Intermediate Similarity	0.7829	NPC220961
Intermediate Similarity	0.7778	NPC150879
Intermediate Similarity	0.7778	NPC210140
Intermediate Similarity	0.7765	NPC237579
Intermediate Similarity	0.7736	NPC470925
Intermediate Similarity	0.7733	NPC241055
Intermediate Similarity	0.7683	NPC92541
Intermediate Similarity	0.7665	NPC123323
Intermediate Similarity	0.7665	NPC76079
Intermediate Similarity	0.7661	NPC168409
Intermediate Similarity	0.7654	NPC145304
Intermediate Similarity	0.7651	NPC26601
Intermediate Similarity	0.759	NPC81733
Intermediate Similarity	0.759	NPC326316
Intermediate Similarity	0.7588	NPC266753
Intermediate Similarity	0.7588	NPC306902
Intermediate Similarity	0.7588	NPC232924
Intermediate Similarity	0.7588	NPC160298
Intermediate Similarity	0.7588	NPC477559
Intermediate Similarity	0.7561	NPC144863
Intermediate Similarity	0.7529	NPC221864
Intermediate Similarity	0.7515	NPC186063
Intermediate Similarity	0.7485	NPC235143
Intermediate Similarity	0.7485	NPC271388
Intermediate Similarity	0.7485	NPC119649
Intermediate Similarity	0.7485	NPC205255
Intermediate Similarity	0.7485	NPC230956
Intermediate Similarity	0.7471	NPC79328
Intermediate Similarity	0.747	NPC211296
Intermediate Similarity	0.7457	NPC225774
Intermediate Similarity	0.7442	NPC80759
Intermediate Similarity	0.7442	NPC79402
Intermediate Similarity	0.743	NPC126284
Intermediate Similarity	0.743	NPC267408
Intermediate Similarity	0.7427	NPC7393
Intermediate Similarity	0.7414	NPC476432
Intermediate Similarity	0.7414	NPC219341
Intermediate Similarity	0.7414	NPC24264
Intermediate Similarity	0.7403	NPC156576
Intermediate Similarity	0.7371	NPC298979
Intermediate Similarity	0.7371	NPC247389
Intermediate Similarity	0.7368	NPC476572
Intermediate Similarity	0.7356	NPC16805
Intermediate Similarity	0.7356	NPC302527
Intermediate Similarity	0.7356	NPC169743
Intermediate Similarity	0.7356	NPC167546
Intermediate Similarity	0.7353	NPC325871
Intermediate Similarity	0.7353	NPC99659
Intermediate Similarity	0.7348	NPC248642
Intermediate Similarity	0.7348	NPC116284
Intermediate Similarity	0.7346	NPC314682
Intermediate Similarity	0.7326	NPC477080
Intermediate Similarity	0.7314	NPC304659
Intermediate Similarity	0.7314	NPC86144
Intermediate Similarity	0.7314	NPC195392
Intermediate Similarity	0.731	NPC203784
Intermediate Similarity	0.731	NPC146288
Intermediate Similarity	0.731	NPC170503
Intermediate Similarity	0.731	NPC126519
Intermediate Similarity	0.731	NPC29647
Intermediate Similarity	0.7305	NPC7467
Intermediate Similarity	0.7305	NPC475959
Intermediate Similarity	0.7301	NPC328750
Intermediate Similarity	0.7301	NPC188163
Intermediate Similarity	0.7301	NPC474915
Intermediate Similarity	0.7301	NPC213206
Intermediate Similarity	0.7283	NPC166014
Intermediate Similarity	0.7283	NPC27410
Intermediate Similarity	0.7273	NPC210918
Intermediate Similarity	0.7257	NPC76116
Intermediate Similarity	0.7257	NPC209377
Intermediate Similarity	0.7251	NPC138487
Intermediate Similarity	0.7251	NPC41178
Intermediate Similarity	0.7251	NPC216459
Intermediate Similarity	0.7246	NPC16107
Intermediate Similarity	0.7246	NPC476151
Intermediate Similarity	0.7246	NPC106295
Intermediate Similarity	0.7246	NPC476144
Intermediate Similarity	0.7246	NPC210437
Intermediate Similarity	0.7246	NPC51957
Intermediate Similarity	0.7241	NPC60186
Intermediate Similarity	0.7216	NPC56887
Intermediate Similarity	0.7216	NPC193853
Intermediate Similarity	0.7216	NPC223077
Intermediate Similarity	0.7209	NPC477133
Intermediate Similarity	0.7209	NPC477132
Intermediate Similarity	0.7205	NPC11147
Intermediate Similarity	0.72	NPC1229
Intermediate Similarity	0.72	NPC189470
Intermediate Similarity	0.7191	NPC329911
Intermediate Similarity	0.7188	NPC325568
Intermediate Similarity	0.7182	NPC148693
Intermediate Similarity	0.7182	NPC294790
Intermediate Similarity	0.7182	NPC118633
Intermediate Similarity	0.716	NPC103379
Intermediate Similarity	0.716	NPC44869
Intermediate Similarity	0.716	NPC477565
Intermediate Similarity	0.7151	NPC19520
Intermediate Similarity	0.7151	NPC149090
Intermediate Similarity	0.7151	NPC78733
Intermediate Similarity	0.7151	NPC82763
Intermediate Similarity	0.7135	NPC160570
Intermediate Similarity	0.7135	NPC164429
Intermediate Similarity	0.7135	NPC214116
Intermediate Similarity	0.7127	NPC241704
Intermediate Similarity	0.7126	NPC130926
Intermediate Similarity	0.7126	NPC185838
Intermediate Similarity	0.7125	NPC118419
Intermediate Similarity	0.7111	NPC2314
Intermediate Similarity	0.711	NPC234392
Intermediate Similarity	0.711	NPC31311
Intermediate Similarity	0.7108	NPC128019
Intermediate Similarity	0.7108	NPC136860
Intermediate Similarity	0.7108	NPC476567
Intermediate Similarity	0.7104	NPC179704
Intermediate Similarity	0.7102	NPC324144
Intermediate Similarity	0.7095	NPC6152
Intermediate Similarity	0.7088	NPC114364
Intermediate Similarity	0.7088	NPC320223
Intermediate Similarity	0.7079	NPC81218
Intermediate Similarity	0.7079	NPC57812
Intermediate Similarity	0.7079	NPC145832
Intermediate Similarity	0.7079	NPC117188
Intermediate Similarity	0.7079	NPC158376
Intermediate Similarity	0.7079	NPC205421
Intermediate Similarity	0.7079	NPC474931
Intermediate Similarity	0.7079	NPC306555
Intermediate Similarity	0.7079	NPC12053
Intermediate Similarity	0.7079	NPC474324
Intermediate Similarity	0.7072	NPC199465
Intermediate Similarity	0.7072	NPC229166
Intermediate Similarity	0.7072	NPC128560
Intermediate Similarity	0.7065	NPC476575
Intermediate Similarity	0.7062	NPC477563
Intermediate Similarity	0.7062	NPC78222
Intermediate Similarity	0.7062	NPC196447
Intermediate Similarity	0.7062	NPC231198
Intermediate Similarity	0.7062	NPC13504
Intermediate Similarity	0.7062	NPC253043
Intermediate Similarity	0.7062	NPC212794
Intermediate Similarity	0.7062	NPC136508
Intermediate Similarity	0.7062	NPC96603
Intermediate Similarity	0.7062	NPC306843
Intermediate Similarity	0.7052	NPC93593
Intermediate Similarity	0.7049	NPC99723
Intermediate Similarity	0.7049	NPC32154
Intermediate Similarity	0.7044	NPC283079
Intermediate Similarity	0.7041	NPC179825
Intermediate Similarity	0.7041	NPC321505
Intermediate Similarity	0.7041	NPC191376
Intermediate Similarity	0.7039	NPC475845
Intermediate Similarity	0.7039	NPC25648
Intermediate Similarity	0.7035	NPC210148
Intermediate Similarity	0.7035	NPC148898
Intermediate Similarity	0.7035	NPC233029
Intermediate Similarity	0.7033	NPC287588
Intermediate Similarity	0.7029	NPC118804
Intermediate Similarity	0.7022	NPC35627
Intermediate Similarity	0.7022	NPC81247
Intermediate Similarity	0.7022	NPC476573
Intermediate Similarity	0.7017	NPC285941
Intermediate Similarity	0.7011	NPC323443
Intermediate Similarity	0.7011	NPC147091
Intermediate Similarity	0.7011	NPC180756
Intermediate Similarity	0.7	NPC152212
Intermediate Similarity	0.7	NPC428
Intermediate Similarity	0.7	NPC476571
Intermediate Similarity	0.7	NPC246587
Intermediate Similarity	0.7	NPC147390
Intermediate Similarity	0.7	NPC135538
Intermediate Similarity	0.7	NPC24233
Intermediate Similarity	0.7	NPC474708
Remote Similarity	0.6995	NPC477560
Remote Similarity	0.6989	NPC249274
Remote Similarity	0.6989	NPC205167
Remote Similarity	0.6984	NPC302001
Remote Similarity	0.6981	NPC172403
Remote Similarity	0.6973	NPC249405
Remote Similarity	0.697	NPC210086
Remote Similarity	0.6966	NPC276944
Remote Similarity	0.6966	NPC232514
Remote Similarity	0.6966	NPC247972
Remote Similarity	0.6966	NPC238530
Remote Similarity	0.6954	NPC172765
Remote Similarity	0.6954	NPC469817
Remote Similarity	0.6954	NPC276588
Remote Similarity	0.6954	NPC54379
Remote Similarity	0.6954	NPC193949
Remote Similarity	0.6954	NPC207757
Remote Similarity	0.6954	NPC2413
Remote Similarity	0.6954	NPC5238
Remote Similarity	0.6954	NPC295691

Drug Structure

NPD7400 OpenBabel08211712022D 44 47 0 0 1 0 0 0 0 0999 V2000 1.9487 -5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -5.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 2.1636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 1.2976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.7976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 0.9497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4736 -0.0448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 1.4565 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -3.8967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -3.3089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -3.0067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 18 2 0 0 0 0 6 21 2 0 0 0 0 7 16 2 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 20 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 22 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 15 3 1 1 0 0 0 15 26 1 0 0 0 0 15 41 1 0 0 0 0 17 21 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 31 1 0 0 0 0 25 43 1 0 0 0 0 26 16 1 1 0 0 0 26 44 1 0 0 0 0 27 41 1 0 0 0 0 27 42 2 0 0 0 0 27 44 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000048
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11556427
ChEBI
CAS Number

Drug Properties

Molecular Weight	637.17
ALogP	4.1732
MLogP	3.22
XLogP	11.081
HDA	3
HBD	0
Rotatable Bonds	23
TPSA	38.77
RO5 Violation	1