NPASS drugs

Drug Information

Drug ID:	NPD6416
Drug Name:	Pactimibe
Molecular Formula:	C25H40N2O3
Canonical SMILES:	CCCCCCCCN1CCc2c1c(N=C(C(C)(C)C)O)c(c(c2C)CC(=O)O)C
Standard InCHI:	InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
Standard InCHIKey:	TXIIZHHIOHVWJD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6416

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	142
0.1-0.2	974
0.2-0.3	4099
0.3-0.4	17319
0.4-0.5	6028
0.5-0.6	2093
0.6-0.7	235
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	0.6928	NPC211525
Remote Similarity	0.6928	NPC153694
Remote Similarity	0.6886	NPC263709
Remote Similarity	0.6886	NPC243673
Remote Similarity	0.6886	NPC97380
Remote Similarity	0.6886	NPC310403
Remote Similarity	0.6886	NPC148468
Remote Similarity	0.6886	NPC63210
Remote Similarity	0.6845	NPC225319
Remote Similarity	0.6826	NPC104345
Remote Similarity	0.6824	NPC52059
Remote Similarity	0.6824	NPC470069
Remote Similarity	0.6805	NPC282339
Remote Similarity	0.6805	NPC99632
Remote Similarity	0.6786	NPC36495
Remote Similarity	0.6784	NPC472114
Remote Similarity	0.6784	NPC472115
Remote Similarity	0.6747	NPC478076
Remote Similarity	0.6746	NPC201424
Remote Similarity	0.6746	NPC27904
Remote Similarity	0.6707	NPC161827
Remote Similarity	0.6689	NPC317758
Remote Similarity	0.6648	NPC470317
Remote Similarity	0.6648	NPC476441
Remote Similarity	0.6647	NPC474058
Remote Similarity	0.6645	NPC314098
Remote Similarity	0.6611	NPC471742
Remote Similarity	0.6607	NPC473297
Remote Similarity	0.6581	NPC314431
Remote Similarity	0.6575	NPC52262
Remote Similarity	0.655	NPC248117
Remote Similarity	0.6534	NPC276993
Remote Similarity	0.6534	NPC293255
Remote Similarity	0.6534	NPC181138
Remote Similarity	0.6534	NPC298851
Remote Similarity	0.6534	NPC21752
Remote Similarity	0.6534	NPC210415
Remote Similarity	0.6529	NPC61013
Remote Similarity	0.6529	NPC123241
Remote Similarity	0.6522	NPC243162
Remote Similarity	0.6522	NPC472243
Remote Similarity	0.6522	NPC313293
Remote Similarity	0.6522	NPC315051
Remote Similarity	0.6512	NPC476231
Remote Similarity	0.6503	NPC21425
Remote Similarity	0.6503	NPC181928
Remote Similarity	0.65	NPC287358
Remote Similarity	0.6494	NPC278887
Remote Similarity	0.6491	NPC193410
Remote Similarity	0.6489	NPC90967
Remote Similarity	0.6461	NPC471743
Remote Similarity	0.646	NPC315224
Remote Similarity	0.6453	NPC315368
Remote Similarity	0.6441	NPC476425
Remote Similarity	0.6432	NPC473298
Remote Similarity	0.6416	NPC472121
Remote Similarity	0.6416	NPC293458
Remote Similarity	0.6413	NPC472323
Remote Similarity	0.6389	NPC219336
Remote Similarity	0.6386	NPC478039
Remote Similarity	0.6358	NPC143457
Remote Similarity	0.6358	NPC68650
Remote Similarity	0.6354	NPC15840
Remote Similarity	0.6341	NPC472241
Remote Similarity	0.6339	NPC97584
Remote Similarity	0.6333	NPC217372
Remote Similarity	0.6333	NPC15573
Remote Similarity	0.6333	NPC183662
Remote Similarity	0.6328	NPC280548
Remote Similarity	0.6323	NPC474926
Remote Similarity	0.6323	NPC470343
Remote Similarity	0.6323	NPC205946
Remote Similarity	0.6323	NPC472244
Remote Similarity	0.6321	NPC162730
Remote Similarity	0.6319	NPC476428
Remote Similarity	0.6313	NPC13367
Remote Similarity	0.6306	NPC150863
Remote Similarity	0.6301	NPC471122
Remote Similarity	0.6298	NPC99043
Remote Similarity	0.6298	NPC218594
Remote Similarity	0.6298	NPC321211
Remote Similarity	0.6296	NPC34717
Remote Similarity	0.6292	NPC355
Remote Similarity	0.629	NPC175474
Remote Similarity	0.6287	NPC264589
Remote Similarity	0.6279	NPC29285
Remote Similarity	0.6278	NPC203202
Remote Similarity	0.6278	NPC264482
Remote Similarity	0.6271	NPC224970
Remote Similarity	0.6271	NPC167724
Remote Similarity	0.6271	NPC223595
Remote Similarity	0.627	NPC282092
Remote Similarity	0.6264	NPC11149
Remote Similarity	0.6264	NPC309531
Remote Similarity	0.6264	NPC472102
Remote Similarity	0.6263	NPC97100
Remote Similarity	0.6263	NPC473375
Remote Similarity	0.6263	NPC303214
Remote Similarity	0.6257	NPC5630
Remote Similarity	0.6257	NPC329858
Remote Similarity	0.625	NPC472119
Remote Similarity	0.625	NPC31700
Remote Similarity	0.6243	NPC113946
Remote Similarity	0.6243	NPC111275
Remote Similarity	0.6243	NPC186669
Remote Similarity	0.6237	NPC474116
Remote Similarity	0.623	NPC113626
Remote Similarity	0.6229	NPC472117
Remote Similarity	0.6229	NPC472120
Remote Similarity	0.6229	NPC472101
Remote Similarity	0.6228	NPC472242
Remote Similarity	0.6223	NPC203628
Remote Similarity	0.6218	NPC81654
Remote Similarity	0.6218	NPC49196
Remote Similarity	0.6218	NPC249150
Remote Similarity	0.6218	NPC195461
Remote Similarity	0.6218	NPC79129
Remote Similarity	0.6218	NPC313985
Remote Similarity	0.6211	NPC181502
Remote Similarity	0.6211	NPC85066
Remote Similarity	0.6211	NPC221687
Remote Similarity	0.6211	NPC57994
Remote Similarity	0.6211	NPC289299
Remote Similarity	0.6209	NPC248462
Remote Similarity	0.6209	NPC213468
Remote Similarity	0.6207	NPC67056
Remote Similarity	0.6201	NPC318183
Remote Similarity	0.6198	NPC50503
Remote Similarity	0.6198	NPC52557
Remote Similarity	0.6196	NPC143533
Remote Similarity	0.6196	NPC159125
Remote Similarity	0.6181	NPC234999
Remote Similarity	0.6175	NPC469896
Remote Similarity	0.617	NPC314333
Remote Similarity	0.617	NPC105055
Remote Similarity	0.617	NPC22689
Remote Similarity	0.6168	NPC314186
Remote Similarity	0.6167	NPC251212
Remote Similarity	0.6167	NPC139085
Remote Similarity	0.6167	NPC214626
Remote Similarity	0.6167	NPC96901
Remote Similarity	0.6164	NPC472245
Remote Similarity	0.6164	NPC280807
Remote Similarity	0.6158	NPC471124
Remote Similarity	0.6158	NPC472106
Remote Similarity	0.6154	NPC57398
Remote Similarity	0.6154	NPC137589
Remote Similarity	0.6154	NPC212799
Remote Similarity	0.6154	NPC476326
Remote Similarity	0.6145	NPC472118
Remote Similarity	0.6145	NPC471516
Remote Similarity	0.6145	NPC469915
Remote Similarity	0.6141	NPC475962
Remote Similarity	0.614	NPC475763
Remote Similarity	0.6134	NPC475489
Remote Similarity	0.6133	NPC139763
Remote Similarity	0.6129	NPC322621
Remote Similarity	0.6125	NPC316746
Remote Similarity	0.6124	NPC326479
Remote Similarity	0.6121	NPC242933
Remote Similarity	0.6119	NPC475778
Remote Similarity	0.6117	NPC183805
Remote Similarity	0.6111	NPC292265
Remote Similarity	0.6108	NPC19679
Remote Similarity	0.6103	NPC232600
Remote Similarity	0.6102	NPC313757
Remote Similarity	0.6102	NPC189116
Remote Similarity	0.6099	NPC267885
Remote Similarity	0.6096	NPC62749
Remote Similarity	0.6096	NPC478077
Remote Similarity	0.6095	NPC470579
Remote Similarity	0.6095	NPC472100
Remote Similarity	0.6092	NPC94167
Remote Similarity	0.6092	NPC172937
Remote Similarity	0.6089	NPC473484
Remote Similarity	0.6089	NPC46359
Remote Similarity	0.6089	NPC78020
Remote Similarity	0.6089	NPC471741
Remote Similarity	0.6087	NPC39822
Remote Similarity	0.6087	NPC53044
Remote Similarity	0.6085	NPC83111
Remote Similarity	0.6075	NPC245741
Remote Similarity	0.6071	NPC472103
Remote Similarity	0.6067	NPC470508
Remote Similarity	0.6066	NPC64436
Remote Similarity	0.6066	NPC234987
Remote Similarity	0.6064	NPC473815
Remote Similarity	0.6062	NPC475559
Remote Similarity	0.6062	NPC302548
Remote Similarity	0.6047	NPC66936
Remote Similarity	0.6045	NPC176983
Remote Similarity	0.6045	NPC16667
Remote Similarity	0.6045	NPC286871
Remote Similarity	0.6044	NPC110500
Remote Similarity	0.6044	NPC203468
Remote Similarity	0.6044	NPC469938
Remote Similarity	0.6044	NPC149155
Remote Similarity	0.6043	NPC316141
Remote Similarity	0.6042	NPC195314
Remote Similarity	0.6039	NPC226143

Drug Structure

NPD6416 OpenBabel08211709092D 32 33 0 0 0 0 0 0 0 0999 V2000 -3.5014 5.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 4.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 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 2.6831 -3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -4.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 3.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 27 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 3 0 0 0 24 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009514
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3081927
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.30
ALogP	1.1689
MLogP	3.66
XLogP	6.102
HDA	5
HBD	2
Rotatable Bonds	19
TPSA	73.13
RO5 Violation	2