NPASS drugs

Drug Information

Drug ID:	NPD7757
Drug Name:	Thonzonium Bromide
Molecular Formula:	C32H55N4O.BrH
Canonical SMILES:	CCCCCCCCCCCCCCCC[N+](CCN(c1ncccn1)Cc1ccc(cc1)OC)(C)C.[Br-]
Standard InCHI:	InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1
Standard InCHIKey:	WBWDWFZTSDZAIG-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7757

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	466
0.1-0.2	3542
0.2-0.3	9129
0.3-0.4	7117
0.4-0.5	7613
0.5-0.6	2567
0.6-0.7	423
0.7-0.8	33
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	0.7868	NPC242923
Intermediate Similarity	0.7598	NPC308906
Intermediate Similarity	0.7474	NPC472289
Intermediate Similarity	0.7442	NPC30540
Intermediate Similarity	0.7324	NPC160666
Intermediate Similarity	0.7268	NPC133140
Intermediate Similarity	0.7268	NPC195268
Intermediate Similarity	0.7222	NPC287437
Intermediate Similarity	0.7213	NPC471178
Intermediate Similarity	0.7189	NPC164664
Intermediate Similarity	0.7136	NPC471603
Intermediate Similarity	0.7104	NPC124542
Intermediate Similarity	0.7104	NPC471177
Intermediate Similarity	0.7104	NPC177404
Intermediate Similarity	0.7104	NPC59779
Intermediate Similarity	0.7081	NPC12100
Intermediate Similarity	0.7068	NPC144114
Intermediate Similarity	0.7068	NPC470474
Intermediate Similarity	0.7065	NPC232727
Intermediate Similarity	0.705	NPC4071
Intermediate Similarity	0.705	NPC476578
Intermediate Similarity	0.705	NPC476582
Intermediate Similarity	0.7045	NPC471323
Intermediate Similarity	0.7039	NPC113369
Intermediate Similarity	0.7039	NPC290689
Intermediate Similarity	0.7028	NPC17305
Intermediate Similarity	0.7024	NPC476465
Intermediate Similarity	0.702	NPC280638
Intermediate Similarity	0.7015	NPC477019
Intermediate Similarity	0.7015	NPC315957
Intermediate Similarity	0.701	NPC323345
Intermediate Similarity	0.701	NPC470164
Intermediate Similarity	0.7005	NPC476518
Remote Similarity	0.6968	NPC121658
Remote Similarity	0.6968	NPC476686
Remote Similarity	0.6968	NPC105758
Remote Similarity	0.6968	NPC476688
Remote Similarity	0.6968	NPC14651
Remote Similarity	0.6961	NPC16452
Remote Similarity	0.6961	NPC285558
Remote Similarity	0.6961	NPC26872
Remote Similarity	0.6961	NPC36229
Remote Similarity	0.6961	NPC476581
Remote Similarity	0.6959	NPC115595
Remote Similarity	0.6954	NPC92111
Remote Similarity	0.6952	NPC278874
Remote Similarity	0.6934	NPC250178
Remote Similarity	0.6931	NPC176538
Remote Similarity	0.6931	NPC121772
Remote Similarity	0.6931	NPC111624
Remote Similarity	0.692	NPC477805
Remote Similarity	0.692	NPC477796
Remote Similarity	0.692	NPC477795
Remote Similarity	0.692	NPC477806
Remote Similarity	0.6908	NPC174758
Remote Similarity	0.6904	NPC76748
Remote Similarity	0.6886	NPC56271
Remote Similarity	0.6884	NPC289786
Remote Similarity	0.6882	NPC97367
Remote Similarity	0.6875	NPC123976
Remote Similarity	0.6875	NPC167860
Remote Similarity	0.6866	NPC267928
Remote Similarity	0.6854	NPC17565
Remote Similarity	0.6853	NPC296527
Remote Similarity	0.6848	NPC26850
Remote Similarity	0.6842	NPC208060
Remote Similarity	0.6828	NPC224632
Remote Similarity	0.6816	NPC473053
Remote Similarity	0.6814	NPC31930
Remote Similarity	0.6812	NPC313189
Remote Similarity	0.6806	NPC130570
Remote Similarity	0.68	NPC307963
Remote Similarity	0.6791	NPC473057
Remote Similarity	0.6782	NPC224928
Remote Similarity	0.6779	NPC82548
Remote Similarity	0.6777	NPC162530
Remote Similarity	0.6769	NPC472067
Remote Similarity	0.6769	NPC472031
Remote Similarity	0.6769	NPC472066
Remote Similarity	0.6765	NPC234197
Remote Similarity	0.6765	NPC19872
Remote Similarity	0.6761	NPC473513
Remote Similarity	0.6749	NPC127085
Remote Similarity	0.6748	NPC245816
Remote Similarity	0.6748	NPC476138
Remote Similarity	0.6748	NPC475774
Remote Similarity	0.6746	NPC174672
Remote Similarity	0.6733	NPC194967
Remote Similarity	0.673	NPC202768
Remote Similarity	0.673	NPC112206
Remote Similarity	0.673	NPC296482
Remote Similarity	0.673	NPC53069
Remote Similarity	0.673	NPC202605
Remote Similarity	0.6729	NPC173080
Remote Similarity	0.6728	NPC65277
Remote Similarity	0.6719	NPC312872
Remote Similarity	0.6718	NPC219963
Remote Similarity	0.6718	NPC161887
Remote Similarity	0.6718	NPC266551
Remote Similarity	0.6718	NPC477891
Remote Similarity	0.6715	NPC329708
Remote Similarity	0.6715	NPC264166
Remote Similarity	0.6715	NPC274291
Remote Similarity	0.6715	NPC47059
Remote Similarity	0.6715	NPC118832
Remote Similarity	0.6715	NPC165349
Remote Similarity	0.6714	NPC274982
Remote Similarity	0.6711	NPC471614
Remote Similarity	0.6683	NPC329747
Remote Similarity	0.6681	NPC472068
Remote Similarity	0.6667	NPC168486
Remote Similarity	0.6667	NPC222592
Remote Similarity	0.6667	NPC469589
Remote Similarity	0.6651	NPC251160
Remote Similarity	0.6651	NPC135549
Remote Similarity	0.665	NPC13880
Remote Similarity	0.6636	NPC187145
Remote Similarity	0.6635	NPC470020
Remote Similarity	0.6633	NPC254762
Remote Similarity	0.6632	NPC108469
Remote Similarity	0.662	NPC213530
Remote Similarity	0.662	NPC193267
Remote Similarity	0.662	NPC236668
Remote Similarity	0.6619	NPC287208
Remote Similarity	0.6616	NPC20249
Remote Similarity	0.6614	NPC118511
Remote Similarity	0.6604	NPC208284
Remote Similarity	0.6589	NPC146976
Remote Similarity	0.6589	NPC470549
Remote Similarity	0.6579	NPC39092
Remote Similarity	0.6573	NPC171409
Remote Similarity	0.6573	NPC96405
Remote Similarity	0.657	NPC471311
Remote Similarity	0.657	NPC471313
Remote Similarity	0.6569	NPC251090
Remote Similarity	0.6566	NPC284559
Remote Similarity	0.6566	NPC84478
Remote Similarity	0.6561	NPC323244
Remote Similarity	0.6558	NPC170114
Remote Similarity	0.6552	NPC329541
Remote Similarity	0.655	NPC206251
Remote Similarity	0.655	NPC74382
Remote Similarity	0.6542	NPC266931
Remote Similarity	0.6538	NPC295898
Remote Similarity	0.6532	NPC314954
Remote Similarity	0.6524	NPC472111
Remote Similarity	0.6522	NPC329793
Remote Similarity	0.6517	NPC230805
Remote Similarity	0.6517	NPC224327
Remote Similarity	0.6516	NPC2497
Remote Similarity	0.6514	NPC471322
Remote Similarity	0.6498	NPC467439
Remote Similarity	0.6495	NPC26679
Remote Similarity	0.6495	NPC264176
Remote Similarity	0.6485	NPC134079
Remote Similarity	0.6484	NPC60621
Remote Similarity	0.6484	NPC310118
Remote Similarity	0.6482	NPC62069
Remote Similarity	0.648	NPC283152
Remote Similarity	0.6476	NPC210256
Remote Similarity	0.6474	NPC212125
Remote Similarity	0.6473	NPC201508
Remote Similarity	0.6468	NPC136924
Remote Similarity	0.6465	NPC271215
Remote Similarity	0.6465	NPC149471
Remote Similarity	0.6462	NPC475910
Remote Similarity	0.6462	NPC317054
Remote Similarity	0.6457	NPC315822
Remote Similarity	0.6444	NPC328924
Remote Similarity	0.6441	NPC132631
Remote Similarity	0.6441	NPC103687
Remote Similarity	0.6435	NPC171393
Remote Similarity	0.6435	NPC295452
Remote Similarity	0.6432	NPC185782
Remote Similarity	0.6432	NPC295228
Remote Similarity	0.6432	NPC176127
Remote Similarity	0.6429	NPC150447
Remote Similarity	0.6425	NPC122436
Remote Similarity	0.6425	NPC322482
Remote Similarity	0.6422	NPC473822
Remote Similarity	0.6422	NPC324149
Remote Similarity	0.6421	NPC285635
Remote Similarity	0.6421	NPC25899
Remote Similarity	0.6418	NPC204385
Remote Similarity	0.6416	NPC96584
Remote Similarity	0.6416	NPC255800
Remote Similarity	0.6409	NPC473317
Remote Similarity	0.6402	NPC188420
Remote Similarity	0.6402	NPC11464
Remote Similarity	0.6398	NPC475070
Remote Similarity	0.6396	NPC125597
Remote Similarity	0.6395	NPC476322
Remote Similarity	0.6393	NPC168209
Remote Similarity	0.6392	NPC473764
Remote Similarity	0.6392	NPC314940
Remote Similarity	0.639	NPC226202
Remote Similarity	0.639	NPC84853
Remote Similarity	0.6389	NPC471080
Remote Similarity	0.6389	NPC476287
Remote Similarity	0.6389	NPC469592

Drug Structure

NPD7757 OpenBabel08211712032D 38 38 0 0 0 0 0 0 0 0999 V2000 15.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -14.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -11.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -11.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -12.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -12.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -11.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -10.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -12.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -10.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -9.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5622 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3660 -13.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 -11.0825 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 6 7 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 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 23 2 0 0 0 0 21 30 1 0 0 0 0 22 31 2 0 0 0 0 23 31 1 0 0 0 0 24 33 1 0 0 0 0 25 34 2 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M CHG 2 36 1 38 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	511.44
ALogP	-5.2122
MLogP	4.43
XLogP	10.234
HDA	3
HBD	0
Rotatable Bonds	26
TPSA	38.25
RO5 Violation	2