NPASS drugs

Drug Information

Drug ID:	NPD7121
Drug Name:	Ambenonium
Molecular Formula:	C28H40Cl2N4O2
Canonical SMILES:	CC[N+](Cc1ccccc1Cl)(CCN=C(C(=NCC[N+](Cc1ccccc1Cl)(CC)CC)O)O)CC
Standard InCHI:	InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
Standard InCHIKey:	OMHBPUNFVFNHJK-UHFFFAOYSA-P
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7121

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	90
0.1-0.2	1657
0.2-0.3	10081
0.3-0.4	12967
0.4-0.5	5164
0.5-0.6	829
0.6-0.7	101
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	0.7456	NPC471310
Remote Similarity	0.6935	NPC471318
Remote Similarity	0.6842	NPC108339
Remote Similarity	0.6838	NPC313352
Remote Similarity	0.6818	NPC473031
Remote Similarity	0.6786	NPC78041
Remote Similarity	0.6786	NPC159178
Remote Similarity	0.6786	NPC471307
Remote Similarity	0.6786	NPC209764
Remote Similarity	0.6786	NPC74936
Remote Similarity	0.6786	NPC141139
Remote Similarity	0.6786	NPC121872
Remote Similarity	0.6783	NPC471319
Remote Similarity	0.6783	NPC471320
Remote Similarity	0.6757	NPC12429
Remote Similarity	0.6731	NPC271642
Remote Similarity	0.6727	NPC203076
Remote Similarity	0.6721	NPC77294
Remote Similarity	0.6696	NPC470877
Remote Similarity	0.6693	NPC470544
Remote Similarity	0.6641	NPC470545
Remote Similarity	0.6635	NPC98976
Remote Similarity	0.6619	NPC325599
Remote Similarity	0.6612	NPC474559
Remote Similarity	0.6609	NPC471309
Remote Similarity	0.6589	NPC470546
Remote Similarity	0.6579	NPC470926
Remote Similarity	0.6557	NPC45033
Remote Similarity	0.6545	NPC169016
Remote Similarity	0.6496	NPC25565
Remote Similarity	0.6491	NPC172128
Remote Similarity	0.6489	NPC317564
Remote Similarity	0.6455	NPC104070
Remote Similarity	0.6452	NPC473676
Remote Similarity	0.6441	NPC475439
Remote Similarity	0.6441	NPC473501
Remote Similarity	0.6441	NPC311242
Remote Similarity	0.6372	NPC471638
Remote Similarity	0.6341	NPC473418
Remote Similarity	0.6336	NPC220698
Remote Similarity	0.6336	NPC320656
Remote Similarity	0.6316	NPC71684
Remote Similarity	0.6311	NPC202613
Remote Similarity	0.6311	NPC471317
Remote Similarity	0.6308	NPC239357
Remote Similarity	0.6296	NPC12857
Remote Similarity	0.6293	NPC245259
Remote Similarity	0.6271	NPC161972
Remote Similarity	0.6271	NPC58674
Remote Similarity	0.6271	NPC303045
Remote Similarity	0.623	NPC291610
Remote Similarity	0.6216	NPC14326
Remote Similarity	0.621	NPC143516
Remote Similarity	0.6195	NPC3210
Remote Similarity	0.6167	NPC33168
Remote Similarity	0.6161	NPC119677
Remote Similarity	0.616	NPC474804
Remote Similarity	0.616	NPC130898
Remote Similarity	0.616	NPC474973
Remote Similarity	0.616	NPC471447
Remote Similarity	0.6159	NPC476950
Remote Similarity	0.6154	NPC33742
Remote Similarity	0.6154	NPC226438
Remote Similarity	0.6134	NPC329430
Remote Similarity	0.6129	NPC194390
Remote Similarity	0.6129	NPC88267
Remote Similarity	0.6129	NPC224610
Remote Similarity	0.6129	NPC113326
Remote Similarity	0.6126	NPC231986
Remote Similarity	0.6119	NPC200964
Remote Similarity	0.6119	NPC476990
Remote Similarity	0.6115	NPC111428
Remote Similarity	0.6115	NPC473322
Remote Similarity	0.6111	NPC316906
Remote Similarity	0.6107	NPC101139
Remote Similarity	0.6098	NPC329375
Remote Similarity	0.6098	NPC239854
Remote Similarity	0.6087	NPC305602
Remote Similarity	0.6087	NPC17497
Remote Similarity	0.608	NPC474695
Remote Similarity	0.6077	NPC296163
Remote Similarity	0.6077	NPC35850
Remote Similarity	0.6077	NPC276949
Remote Similarity	0.6075	NPC299134
Remote Similarity	0.6074	NPC202521
Remote Similarity	0.6071	NPC200589
Remote Similarity	0.6069	NPC471312
Remote Similarity	0.6068	NPC78154
Remote Similarity	0.605	NPC469330
Remote Similarity	0.605	NPC322040
Remote Similarity	0.6043	NPC469949
Remote Similarity	0.6042	NPC127741
Remote Similarity	0.6034	NPC262393
Remote Similarity	0.6033	NPC472258
Remote Similarity	0.6029	NPC252878
Remote Similarity	0.6028	NPC255447
Remote Similarity	0.6027	NPC469426
Remote Similarity	0.6027	NPC469427
Remote Similarity	0.6016	NPC469457
Remote Similarity	0.6015	NPC192209
Remote Similarity	0.6015	NPC313449
Remote Similarity	0.6	NPC258046
Remote Similarity	0.5985	NPC6975
Remote Similarity	0.5985	NPC46427
Remote Similarity	0.5966	NPC473661
Remote Similarity	0.5952	NPC211551
Remote Similarity	0.5942	NPC22746
Remote Similarity	0.594	NPC315276
Remote Similarity	0.594	NPC14672
Remote Similarity	0.594	NPC285926
Remote Similarity	0.5923	NPC475013
Remote Similarity	0.5909	NPC113099
Remote Similarity	0.5899	NPC101719
Remote Similarity	0.5891	NPC65855
Remote Similarity	0.5891	NPC292758
Remote Similarity	0.5882	NPC27833
Remote Similarity	0.5878	NPC315348
Remote Similarity	0.5878	NPC32002
Remote Similarity	0.5877	NPC474088
Remote Similarity	0.5867	NPC262077
Remote Similarity	0.5852	NPC237420
Remote Similarity	0.5846	NPC319579
Remote Similarity	0.5833	NPC476048
Remote Similarity	0.5833	NPC244738
Remote Similarity	0.5833	NPC187036
Remote Similarity	0.5827	NPC167336
Remote Similarity	0.5827	NPC222466
Remote Similarity	0.5822	NPC68865
Remote Similarity	0.5821	NPC125416
Remote Similarity	0.5818	NPC139658
Remote Similarity	0.5816	NPC319766
Remote Similarity	0.5816	NPC478079
Remote Similarity	0.5814	NPC96224
Remote Similarity	0.5814	NPC24101
Remote Similarity	0.5798	NPC316108
Remote Similarity	0.5794	NPC219246
Remote Similarity	0.5793	NPC184437
Remote Similarity	0.5785	NPC7067
Remote Similarity	0.5785	NPC474974
Remote Similarity	0.5782	NPC132636
Remote Similarity	0.5781	NPC191215
Remote Similarity	0.5781	NPC473498
Remote Similarity	0.5781	NPC274089
Remote Similarity	0.5766	NPC45777
Remote Similarity	0.5766	NPC477061
Remote Similarity	0.5766	NPC325662
Remote Similarity	0.5766	NPC98269
Remote Similarity	0.5764	NPC53044
Remote Similarity	0.5758	NPC474584
Remote Similarity	0.5755	NPC35996
Remote Similarity	0.5755	NPC283130
Remote Similarity	0.5755	NPC328683
Remote Similarity	0.5752	NPC254798
Remote Similarity	0.5748	NPC469974
Remote Similarity	0.5748	NPC275467
Remote Similarity	0.5746	NPC288232
Remote Similarity	0.5745	NPC477937
Remote Similarity	0.5743	NPC476259
Remote Similarity	0.5743	NPC268841
Remote Similarity	0.5743	NPC307357
Remote Similarity	0.5743	NPC46098
Remote Similarity	0.5738	NPC256452
Remote Similarity	0.5736	NPC142297
Remote Similarity	0.5735	NPC228515
Remote Similarity	0.5734	NPC300315
Remote Similarity	0.5725	NPC313981
Remote Similarity	0.5725	NPC314192
Remote Similarity	0.5714	NPC321617
Remote Similarity	0.5714	NPC474544
Remote Similarity	0.5714	NPC43755
Remote Similarity	0.5714	NPC1986
Remote Similarity	0.5705	NPC168113
Remote Similarity	0.5705	NPC476989
Remote Similarity	0.5703	NPC313810
Remote Similarity	0.5703	NPC476198
Remote Similarity	0.5694	NPC130309
Remote Similarity	0.5692	NPC164802
Remote Similarity	0.569	NPC133162
Remote Similarity	0.568	NPC12730
Remote Similarity	0.5667	NPC161069
Remote Similarity	0.5667	NPC197682
Remote Similarity	0.5667	NPC176226
Remote Similarity	0.5662	NPC283468
Remote Similarity	0.5659	NPC231705
Remote Similarity	0.5659	NPC327481
Remote Similarity	0.5655	NPC325479
Remote Similarity	0.5655	NPC32858
Remote Similarity	0.5655	NPC194857
Remote Similarity	0.5652	NPC316582
Remote Similarity	0.5649	NPC258056
Remote Similarity	0.5643	NPC471315
Remote Similarity	0.5643	NPC474082
Remote Similarity	0.5643	NPC471314
Remote Similarity	0.5643	NPC175726
Remote Similarity	0.5641	NPC122590
Remote Similarity	0.5635	NPC214200
Remote Similarity	0.5635	NPC474582
Remote Similarity	0.5635	NPC228400
Remote Similarity	0.5634	NPC318965
Remote Similarity	0.563	NPC325441

Drug Structure

NPD7121 OpenBabel08211711362D 38 39 0 0 0 0 0 0 0 0999 V2000 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 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 7.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -1.5000 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 5.5000 0.8660 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 6.0000 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 7.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 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 7.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 33 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 23 2 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 26 2 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 3 0 0 0 27 35 1 0 0 0 0 28 32 2 3 0 0 0 28 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 33 1 34 1 M END $$$$

External Identifiers

TTD	DAP000893
DrugBank	DB01122
ChEMBL	CHEMBL1652
IUPHAR/BPS
PharmaGKB	PA164764601
KEGG Drug
PubChem CID	2131
ChEBI	2627
CAS Number	7648-98-8

Drug Properties

Molecular Weight	536.27
ALogP	-0.5304
MLogP	3.66
XLogP	5.908
HDA	4
HBD	2
Rotatable Bonds	23
TPSA	65.18
RO5 Violation	2