NPASS drugs

Drug Information

Drug ID:	NPD7753
Drug Name:	Demecarium
Molecular Formula:	C32H52N4O4
Canonical SMILES:	O=C(N(CCCCCCCCCCN(C(=O)Oc1cccc(c1)[N+](C)(C)C)C)C)Oc1cccc(c1)[N+](C)(C)C
Standard InCHI:	InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2
Standard InCHIKey:	RWZVPVOZTJJMNU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7753

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	186
0.1-0.2	2404
0.2-0.3	9928
0.3-0.4	3090
0.4-0.5	12105
0.5-0.6	2871
0.6-0.7	304
0.7-0.8	2
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	0.7259	NPC226914
Intermediate Similarity	0.7134	NPC299582
Remote Similarity	0.6968	NPC476462
Remote Similarity	0.6923	NPC73280
Remote Similarity	0.6879	NPC260601
Remote Similarity	0.6824	NPC250476
Remote Similarity	0.6816	NPC473004
Remote Similarity	0.6774	NPC476475
Remote Similarity	0.6738	NPC264782
Remote Similarity	0.6726	NPC24954
Remote Similarity	0.6726	NPC70172
Remote Similarity	0.6709	NPC308197
Remote Similarity	0.6704	NPC474059
Remote Similarity	0.6704	NPC473569
Remote Similarity	0.6687	NPC301163
Remote Similarity	0.6686	NPC288305
Remote Similarity	0.6667	NPC315257
Remote Similarity	0.6667	NPC471604
Remote Similarity	0.6667	NPC22476
Remote Similarity	0.6645	NPC231382
Remote Similarity	0.6643	NPC9336
Remote Similarity	0.663	NPC100863
Remote Similarity	0.6629	NPC70092
Remote Similarity	0.6623	NPC266425
Remote Similarity	0.6623	NPC172403
Remote Similarity	0.6609	NPC127082
Remote Similarity	0.6607	NPC230942
Remote Similarity	0.6607	NPC315498
Remote Similarity	0.6593	NPC471825
Remote Similarity	0.658	NPC473006
Remote Similarity	0.6578	NPC473005
Remote Similarity	0.6575	NPC1820
Remote Similarity	0.6573	NPC473007
Remote Similarity	0.6571	NPC287152
Remote Similarity	0.657	NPC85482
Remote Similarity	0.6559	NPC67904
Remote Similarity	0.6559	NPC127178
Remote Similarity	0.6557	NPC230313
Remote Similarity	0.6557	NPC243626
Remote Similarity	0.6556	NPC218323
Remote Similarity	0.6556	NPC477186
Remote Similarity	0.6552	NPC473432
Remote Similarity	0.6548	NPC285635
Remote Similarity	0.6548	NPC93653
Remote Similarity	0.6543	NPC473460
Remote Similarity	0.6519	NPC473008
Remote Similarity	0.6514	NPC285941
Remote Similarity	0.6508	NPC473422
Remote Similarity	0.6503	NPC242000
Remote Similarity	0.65	NPC168750
Remote Similarity	0.65	NPC21425
Remote Similarity	0.6474	NPC471648
Remote Similarity	0.6455	NPC41216
Remote Similarity	0.6448	NPC204970
Remote Similarity	0.6441	NPC287588
Remote Similarity	0.6438	NPC213206
Remote Similarity	0.6438	NPC188163
Remote Similarity	0.6438	NPC328750
Remote Similarity	0.6438	NPC474915
Remote Similarity	0.6429	NPC174629
Remote Similarity	0.6425	NPC179704
Remote Similarity	0.6421	NPC268077
Remote Similarity	0.6412	NPC191863
Remote Similarity	0.6412	NPC133470
Remote Similarity	0.6412	NPC289776
Remote Similarity	0.6412	NPC177404
Remote Similarity	0.6404	NPC190461
Remote Similarity	0.6398	NPC161804
Remote Similarity	0.6393	NPC28510
Remote Similarity	0.6379	NPC258773
Remote Similarity	0.6375	NPC314682
Remote Similarity	0.6373	NPC471561
Remote Similarity	0.6368	NPC207971
Remote Similarity	0.6364	NPC71124
Remote Similarity	0.6358	NPC1527
Remote Similarity	0.6349	NPC470586
Remote Similarity	0.6348	NPC5167
Remote Similarity	0.6347	NPC26872
Remote Similarity	0.6337	NPC254700
Remote Similarity	0.6335	NPC87714
Remote Similarity	0.6335	NPC475147
Remote Similarity	0.6331	NPC26850
Remote Similarity	0.6331	NPC469428
Remote Similarity	0.6331	NPC256838
Remote Similarity	0.6331	NPC93593
Remote Similarity	0.6327	NPC323948
Remote Similarity	0.6319	NPC469830
Remote Similarity	0.6316	NPC295898
Remote Similarity	0.6313	NPC118776
Remote Similarity	0.6312	NPC204156
Remote Similarity	0.631	NPC472191
Remote Similarity	0.6309	NPC321133
Remote Similarity	0.6308	NPC471532
Remote Similarity	0.6303	NPC210437
Remote Similarity	0.6303	NPC51957
Remote Similarity	0.6303	NPC106295
Remote Similarity	0.6303	NPC16107
Remote Similarity	0.6303	NPC476144
Remote Similarity	0.6298	NPC249405
Remote Similarity	0.6296	NPC138830
Remote Similarity	0.6289	NPC475133
Remote Similarity	0.6287	NPC13397
Remote Similarity	0.628	NPC9373
Remote Similarity	0.6279	NPC204867
Remote Similarity	0.6277	NPC234933
Remote Similarity	0.6276	NPC127996
Remote Similarity	0.6273	NPC212850
Remote Similarity	0.6273	NPC189724
Remote Similarity	0.6273	NPC83289
Remote Similarity	0.627	NPC114039
Remote Similarity	0.627	NPC206109
Remote Similarity	0.6265	NPC144691
Remote Similarity	0.6265	NPC7467
Remote Similarity	0.6265	NPC475959
Remote Similarity	0.6264	NPC276674
Remote Similarity	0.6264	NPC33902
Remote Similarity	0.6258	NPC136860
Remote Similarity	0.6258	NPC476567
Remote Similarity	0.6258	NPC128019
Remote Similarity	0.6257	NPC85613
Remote Similarity	0.625	NPC307640
Remote Similarity	0.625	NPC312531
Remote Similarity	0.6243	NPC84478
Remote Similarity	0.6243	NPC5374
Remote Similarity	0.6237	NPC254957
Remote Similarity	0.6237	NPC302001
Remote Similarity	0.6235	NPC470925
Remote Similarity	0.623	NPC52801
Remote Similarity	0.6229	NPC476518
Remote Similarity	0.6226	NPC11147
Remote Similarity	0.6226	NPC138365
Remote Similarity	0.622	NPC247298
Remote Similarity	0.6219	NPC128115
Remote Similarity	0.6218	NPC477161
Remote Similarity	0.6216	NPC203628
Remote Similarity	0.6211	NPC329747
Remote Similarity	0.6203	NPC297584
Remote Similarity	0.62	NPC41801
Remote Similarity	0.62	NPC77777
Remote Similarity	0.6199	NPC247639
Remote Similarity	0.6199	NPC25084
Remote Similarity	0.6196	NPC320088
Remote Similarity	0.6193	NPC121658
Remote Similarity	0.6193	NPC159815
Remote Similarity	0.6193	NPC14651
Remote Similarity	0.6193	NPC10732
Remote Similarity	0.619	NPC219383
Remote Similarity	0.6188	NPC167944
Remote Similarity	0.6188	NPC231884
Remote Similarity	0.6188	NPC42793
Remote Similarity	0.6184	NPC471314
Remote Similarity	0.6184	NPC471315
Remote Similarity	0.6182	NPC185838
Remote Similarity	0.6181	NPC471531
Remote Similarity	0.6176	NPC10730
Remote Similarity	0.6176	NPC10875
Remote Similarity	0.6176	NPC115588
Remote Similarity	0.6175	NPC262725
Remote Similarity	0.6171	NPC33507
Remote Similarity	0.6168	NPC147390
Remote Similarity	0.6168	NPC135538
Remote Similarity	0.6168	NPC476571
Remote Similarity	0.6168	NPC24233
Remote Similarity	0.6168	NPC246587
Remote Similarity	0.6168	NPC428
Remote Similarity	0.6166	NPC14339
Remote Similarity	0.6166	NPC470484
Remote Similarity	0.6164	NPC29650
Remote Similarity	0.6162	NPC45389
Remote Similarity	0.6158	NPC477185
Remote Similarity	0.6158	NPC148124
Remote Similarity	0.6154	NPC62069
Remote Similarity	0.6154	NPC283079
Remote Similarity	0.6154	NPC471306
Remote Similarity	0.6154	NPC471321
Remote Similarity	0.615	NPC126556
Remote Similarity	0.6146	NPC311357
Remote Similarity	0.6146	NPC15987
Remote Similarity	0.6145	NPC477187
Remote Similarity	0.6145	NPC245974
Remote Similarity	0.6145	NPC296085
Remote Similarity	0.6145	NPC9475
Remote Similarity	0.6144	NPC315632
Remote Similarity	0.614	NPC216459
Remote Similarity	0.614	NPC123323
Remote Similarity	0.614	NPC138487
Remote Similarity	0.614	NPC41178
Remote Similarity	0.6139	NPC208022
Remote Similarity	0.6129	NPC470483
Remote Similarity	0.6127	NPC199737
Remote Similarity	0.6127	NPC257763
Remote Similarity	0.6122	NPC477160
Remote Similarity	0.6117	NPC248903
Remote Similarity	0.6117	NPC198401
Remote Similarity	0.6115	NPC160193
Remote Similarity	0.6111	NPC321211
Remote Similarity	0.6111	NPC470482
Remote Similarity	0.6111	NPC470481
Remote Similarity	0.6111	NPC119722
Remote Similarity	0.6108	NPC179825

Drug Structure

NPD7753 OpenBabel08211712032D 40 41 0 0 0 0 0 0 0 0999 V2000 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -10.3923 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 -1.0000 -0.0000 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 -7.1340 -10.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -11.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8660 -9.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -9.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -9.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -9.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -9.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.0000 -10.3923 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -8.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 36 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 22 30 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 33 1 0 0 0 0 31 37 2 0 0 0 0 31 39 1 0 0 0 0 32 34 1 0 0 0 0 32 38 2 0 0 0 0 32 40 1 0 0 0 0 M CHG 2 35 1 36 1 M END $$$$

External Identifiers

TTD	DAP000894
DrugBank	DB00944
ChEMBL	CHEMBL1201229
IUPHAR/BPS
PharmaGKB	PA164745610
KEGG Drug	D00667
PubChem CID	5965
ChEBI	59719
CAS Number

Drug Properties

Molecular Weight	556.40
ALogP	-4.5182
MLogP	4.1
XLogP	7.024
HDA	4
HBD	0
Rotatable Bonds	27
TPSA	59.08
RO5 Violation	2