NPASS drugs

Drug Information

Drug ID:	NPD6597
Drug Name:	Aclidinium Bromide
Molecular Formula:	C26H30NO4S2.BrH
Canonical SMILES:	O=C(C(c1cccs1)(c1cccs1)O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2.[Br-]
Standard InCHI:	InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1
Standard InCHIKey:	XLAKJQPTOJHYDR-QTQXQZBYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6597

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	167
0.1-0.2	1015
0.2-0.3	4119
0.3-0.4	9299
0.4-0.5	6266
0.5-0.6	9905
0.6-0.7	118
0.7-0.8	1
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	0.7419	NPC149571
Remote Similarity	0.6613	NPC469479
Remote Similarity	0.6573	NPC189908
Remote Similarity	0.6543	NPC469505
Remote Similarity	0.6497	NPC329731
Remote Similarity	0.6497	NPC4910
Remote Similarity	0.6495	NPC329816
Remote Similarity	0.6488	NPC65310
Remote Similarity	0.6482	NPC477526
Remote Similarity	0.6471	NPC158900
Remote Similarity	0.6467	NPC56635
Remote Similarity	0.6444	NPC132771
Remote Similarity	0.6441	NPC204546
Remote Similarity	0.6421	NPC474858
Remote Similarity	0.6396	NPC229234
Remote Similarity	0.6377	NPC473803
Remote Similarity	0.6374	NPC214239
Remote Similarity	0.6368	NPC35345
Remote Similarity	0.6364	NPC297647
Remote Similarity	0.6345	NPC76433
Remote Similarity	0.6345	NPC289167
Remote Similarity	0.6345	NPC186957
Remote Similarity	0.6345	NPC473562
Remote Similarity	0.6321	NPC473245
Remote Similarity	0.6321	NPC70840
Remote Similarity	0.6321	NPC176304
Remote Similarity	0.6305	NPC184933
Remote Similarity	0.6305	NPC59827
Remote Similarity	0.6298	NPC313414
Remote Similarity	0.6269	NPC469437
Remote Similarity	0.6264	NPC470392
Remote Similarity	0.625	NPC196091
Remote Similarity	0.625	NPC329717
Remote Similarity	0.6244	NPC309692
Remote Similarity	0.6238	NPC473378
Remote Similarity	0.6238	NPC473407
Remote Similarity	0.6231	NPC315542
Remote Similarity	0.623	NPC223873
Remote Similarity	0.6224	NPC469964
Remote Similarity	0.6224	NPC472474
Remote Similarity	0.6224	NPC476236
Remote Similarity	0.6219	NPC230098
Remote Similarity	0.6215	NPC307682
Remote Similarity	0.6214	NPC477527
Remote Similarity	0.6212	NPC474745
Remote Similarity	0.6211	NPC472923
Remote Similarity	0.6203	NPC207675
Remote Similarity	0.6203	NPC212699
Remote Similarity	0.6199	NPC88403
Remote Similarity	0.6176	NPC94499
Remote Similarity	0.6173	NPC329992
Remote Similarity	0.6162	NPC474325
Remote Similarity	0.6159	NPC32356
Remote Similarity	0.6154	NPC97004
Remote Similarity	0.6154	NPC161155
Remote Similarity	0.6154	NPC136951
Remote Similarity	0.615	NPC206061
Remote Similarity	0.6146	NPC473502
Remote Similarity	0.614	NPC251036
Remote Similarity	0.6138	NPC476443
Remote Similarity	0.6138	NPC133817
Remote Similarity	0.6135	NPC83019
Remote Similarity	0.6131	NPC470903
Remote Similarity	0.6131	NPC470112
Remote Similarity	0.6131	NPC167763
Remote Similarity	0.6119	NPC474746
Remote Similarity	0.6119	NPC475981
Remote Similarity	0.6117	NPC308709
Remote Similarity	0.6111	NPC474470
Remote Similarity	0.6111	NPC237044
Remote Similarity	0.6094	NPC254700
Remote Similarity	0.6089	NPC225745
Remote Similarity	0.6087	NPC204580
Remote Similarity	0.6087	NPC245974
Remote Similarity	0.6082	NPC473693
Remote Similarity	0.6082	NPC471568
Remote Similarity	0.6075	NPC145178
Remote Similarity	0.6075	NPC14877
Remote Similarity	0.6075	NPC475350
Remote Similarity	0.6073	NPC329640
Remote Similarity	0.6067	NPC196708
Remote Similarity	0.6067	NPC180647
Remote Similarity	0.6066	NPC247298
Remote Similarity	0.6061	NPC304675
Remote Similarity	0.6061	NPC221877
Remote Similarity	0.6061	NPC475421
Remote Similarity	0.6057	NPC241354
Remote Similarity	0.6047	NPC474847
Remote Similarity	0.6041	NPC129578
Remote Similarity	0.604	NPC475566
Remote Similarity	0.6039	NPC33256
Remote Similarity	0.6034	NPC303217
Remote Similarity	0.6033	NPC160378
Remote Similarity	0.6033	NPC97282
Remote Similarity	0.6032	NPC140915
Remote Similarity	0.6032	NPC18249
Remote Similarity	0.6032	NPC187028
Remote Similarity	0.6032	NPC305700
Remote Similarity	0.6032	NPC197741
Remote Similarity	0.6032	NPC10221
Remote Similarity	0.6031	NPC186617
Remote Similarity	0.6024	NPC51345
Remote Similarity	0.6022	NPC83289
Remote Similarity	0.6022	NPC212850
Remote Similarity	0.6022	NPC251439
Remote Similarity	0.6022	NPC189724
Remote Similarity	0.6012	NPC320242
Remote Similarity	0.6012	NPC136112
Remote Similarity	0.6012	NPC95977
Remote Similarity	0.6012	NPC141739
Remote Similarity	0.6011	NPC253481
Remote Similarity	0.6011	NPC253722
Remote Similarity	0.6011	NPC31751
Remote Similarity	0.6	NPC226801
Remote Similarity	0.6	NPC293347
Remote Similarity	0.6	NPC247221
Remote Similarity	0.6	NPC150670
Remote Similarity	0.6	NPC194359
Remote Similarity	0.6	NPC28641
Remote Similarity	0.599	NPC163635
Remote Similarity	0.599	NPC474708
Remote Similarity	0.5989	NPC313663
Remote Similarity	0.598	NPC162694
Remote Similarity	0.5979	NPC475890
Remote Similarity	0.5979	NPC218614
Remote Similarity	0.5979	NPC471073
Remote Similarity	0.5979	NPC270811
Remote Similarity	0.5978	NPC68779
Remote Similarity	0.5978	NPC4982
Remote Similarity	0.5978	NPC5310
Remote Similarity	0.5978	NPC176814
Remote Similarity	0.5978	NPC300776
Remote Similarity	0.5977	NPC474476
Remote Similarity	0.5972	NPC201055
Remote Similarity	0.5972	NPC64576
Remote Similarity	0.5972	NPC254045
Remote Similarity	0.5972	NPC151470
Remote Similarity	0.5971	NPC319549
Remote Similarity	0.597	NPC32154
Remote Similarity	0.5969	NPC252960
Remote Similarity	0.5969	NPC160882
Remote Similarity	0.5962	NPC169605
Remote Similarity	0.5959	NPC26353
Remote Similarity	0.5957	NPC22137
Remote Similarity	0.5956	NPC166137
Remote Similarity	0.5956	NPC282291
Remote Similarity	0.5955	NPC105541
Remote Similarity	0.5955	NPC132308
Remote Similarity	0.5955	NPC169766
Remote Similarity	0.5951	NPC141440
Remote Similarity	0.5951	NPC64140
Remote Similarity	0.5951	NPC174122
Remote Similarity	0.595	NPC241704
Remote Similarity	0.5944	NPC106606
Remote Similarity	0.5943	NPC286135
Remote Similarity	0.5941	NPC321133
Remote Similarity	0.5939	NPC475686
Remote Similarity	0.5939	NPC58766
Remote Similarity	0.5939	NPC475845
Remote Similarity	0.5939	NPC137627
Remote Similarity	0.5939	NPC130921
Remote Similarity	0.5934	NPC107571
Remote Similarity	0.5933	NPC66909
Remote Similarity	0.5932	NPC45191
Remote Similarity	0.593	NPC2314
Remote Similarity	0.5928	NPC313375
Remote Similarity	0.5928	NPC314725
Remote Similarity	0.5926	NPC259576
Remote Similarity	0.5926	NPC221091
Remote Similarity	0.5924	NPC65833
Remote Similarity	0.5924	NPC178466
Remote Similarity	0.5924	NPC184053
Remote Similarity	0.5924	NPC245219
Remote Similarity	0.5924	NPC63628
Remote Similarity	0.5924	NPC31081
Remote Similarity	0.5918	NPC151030
Remote Similarity	0.5918	NPC269383
Remote Similarity	0.5917	NPC293424
Remote Similarity	0.5914	NPC105381
Remote Similarity	0.5914	NPC223185
Remote Similarity	0.5914	NPC10302
Remote Similarity	0.5912	NPC321285
Remote Similarity	0.5912	NPC215109
Remote Similarity	0.5912	NPC90431
Remote Similarity	0.5912	NPC318591
Remote Similarity	0.5912	NPC231163
Remote Similarity	0.5912	NPC170604
Remote Similarity	0.5911	NPC299806
Remote Similarity	0.5909	NPC26108
Remote Similarity	0.5909	NPC283079
Remote Similarity	0.5909	NPC473354
Remote Similarity	0.5909	NPC474475
Remote Similarity	0.5909	NPC326407
Remote Similarity	0.5909	NPC317725
Remote Similarity	0.5907	NPC258128
Remote Similarity	0.5907	NPC478055
Remote Similarity	0.5905	NPC46744
Remote Similarity	0.5905	NPC215098
Remote Similarity	0.5905	NPC70290
Remote Similarity	0.5905	NPC124302

Drug Structure

NPD6597 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 -2.1920 -6.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -6.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -5.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 2.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -5.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 -4.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 2.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 -1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 -1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 0.3419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7057 -4.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 0.5498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8090 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 2.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -1.1444 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.9955 -3.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -2.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -4.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -4.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -2.0388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 1.3998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 3.2932 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.9791 -3.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 17 2 0 0 0 0 5 10 1 0 0 0 0 5 18 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 9 23 2 0 0 0 0 10 24 2 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 15 27 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 1 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 29 35 1 0 0 0 0 M CHG 2 27 1 34 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	484.16
ALogP	-2.4156
MLogP	3.55
XLogP	5.128
HDA	3
HBD	1
Rotatable Bonds	11
TPSA	112.24
RO5 Violation	1