NPASS drugs

Drug Information

Drug ID:	NPD7120
Drug Name:	Ambenonium Chloride
Molecular Formula:	C28H40Cl2N4O2.2ClH
Canonical SMILES:	CC[N+](Cc1ccccc1Cl)(CCN=C(C(=NCC[N+](Cc1ccccc1Cl)(CC)CC)[O-])[O-])CC.Cl.Cl
Standard InCHI:	InChI=1S/C28H40Cl2N4O2.2ClH/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;2*1H
Standard InCHIKey:	DXUUXWKFVDVHIK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7120

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	117
0.1-0.2	2144
0.2-0.3	10477
0.3-0.4	12852
0.4-0.5	4454
0.5-0.6	753
0.6-0.7	92
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	0.7345	NPC471310
Remote Similarity	0.6931	NPC271642
Remote Similarity	0.6891	NPC77294
Remote Similarity	0.6832	NPC98976
Remote Similarity	0.6829	NPC471318
Remote Similarity	0.6765	NPC325599
Remote Similarity	0.6757	NPC470926
Remote Similarity	0.6741	NPC313352
Remote Similarity	0.6729	NPC169016
Remote Similarity	0.6726	NPC108339
Remote Similarity	0.6697	NPC473031
Remote Similarity	0.6667	NPC471319
Remote Similarity	0.6667	NPC141139
Remote Similarity	0.6667	NPC159178
Remote Similarity	0.6667	NPC471307
Remote Similarity	0.6667	NPC78041
Remote Similarity	0.6667	NPC121872
Remote Similarity	0.6667	NPC209764
Remote Similarity	0.6667	NPC471320
Remote Similarity	0.6667	NPC74936
Remote Similarity	0.6636	NPC12429
Remote Similarity	0.6636	NPC104070
Remote Similarity	0.6606	NPC203076
Remote Similarity	0.6587	NPC470544
Remote Similarity	0.6577	NPC470877
Remote Similarity	0.6535	NPC470545
Remote Similarity	0.65	NPC474559
Remote Similarity	0.65	NPC473418
Remote Similarity	0.6491	NPC471309
Remote Similarity	0.6484	NPC320656
Remote Similarity	0.6484	NPC470546
Remote Similarity	0.6476	NPC12857
Remote Similarity	0.6446	NPC45033
Remote Similarity	0.6387	NPC291610
Remote Similarity	0.6385	NPC317564
Remote Similarity	0.6379	NPC25565
Remote Similarity	0.6372	NPC172128
Remote Similarity	0.633	NPC119677
Remote Similarity	0.6325	NPC475439
Remote Similarity	0.6325	NPC473501
Remote Similarity	0.6325	NPC311242
Remote Similarity	0.6296	NPC231986
Remote Similarity	0.6293	NPC329430
Remote Similarity	0.625	NPC239854
Remote Similarity	0.625	NPC299134
Remote Similarity	0.625	NPC17497
Remote Similarity	0.625	NPC471638
Remote Similarity	0.625	NPC305602
Remote Similarity	0.6231	NPC220698
Remote Similarity	0.623	NPC474695
Remote Similarity	0.622	NPC296163
Remote Similarity	0.6212	NPC71684
Remote Similarity	0.621	NPC473676
Remote Similarity	0.6207	NPC322040
Remote Similarity	0.6207	NPC469330
Remote Similarity	0.6202	NPC239357
Remote Similarity	0.6198	NPC202613
Remote Similarity	0.6198	NPC471317
Remote Similarity	0.6186	NPC472258
Remote Similarity	0.6176	NPC469949
Remote Similarity	0.6174	NPC245259
Remote Similarity	0.6161	NPC258046
Remote Similarity	0.6154	NPC192209
Remote Similarity	0.6154	NPC58674
Remote Similarity	0.6154	NPC303045
Remote Similarity	0.6154	NPC161972
Remote Similarity	0.6154	NPC313449
Remote Similarity	0.6121	NPC473661
Remote Similarity	0.6098	NPC143516
Remote Similarity	0.6091	NPC14326
Remote Similarity	0.6071	NPC3210
Remote Similarity	0.6058	NPC476950
Remote Similarity	0.605	NPC33168
Remote Similarity	0.6048	NPC471447
Remote Similarity	0.6048	NPC130898
Remote Similarity	0.6048	NPC474804
Remote Similarity	0.6048	NPC474973
Remote Similarity	0.6047	NPC33742
Remote Similarity	0.6047	NPC113099
Remote Similarity	0.6036	NPC474088
Remote Similarity	0.6034	NPC226438
Remote Similarity	0.6016	NPC224610
Remote Similarity	0.6016	NPC194390
Remote Similarity	0.6016	NPC113326
Remote Similarity	0.6016	NPC88267
Remote Similarity	0.6015	NPC476990
Remote Similarity	0.6015	NPC200964
Remote Similarity	0.6014	NPC111428
Remote Similarity	0.6014	NPC316906
Remote Similarity	0.6014	NPC473322
Remote Similarity	0.6	NPC244738
Remote Similarity	0.6	NPC32002
Remote Similarity	0.6	NPC315348
Remote Similarity	0.5984	NPC329375
Remote Similarity	0.5981	NPC139658
Remote Similarity	0.5972	NPC471312
Remote Similarity	0.5971	NPC200589
Remote Similarity	0.597	NPC202521
Remote Similarity	0.5969	NPC187036
Remote Similarity	0.5969	NPC35850
Remote Similarity	0.5969	NPC276949
Remote Similarity	0.5968	NPC167336
Remote Similarity	0.5962	NPC219246
Remote Similarity	0.5954	NPC125416
Remote Similarity	0.5948	NPC78154
Remote Similarity	0.5942	NPC478079
Remote Similarity	0.5932	NPC7067
Remote Similarity	0.5932	NPC474974
Remote Similarity	0.5931	NPC469427
Remote Similarity	0.5931	NPC469426
Remote Similarity	0.5929	NPC255447
Remote Similarity	0.5926	NPC325662
Remote Similarity	0.5926	NPC252878
Remote Similarity	0.5926	NPC98269
Remote Similarity	0.592	NPC473498
Remote Similarity	0.5913	NPC262393
Remote Similarity	0.5902	NPC469457
Remote Similarity	0.5887	NPC275467
Remote Similarity	0.5887	NPC469974
Remote Similarity	0.5887	NPC53044
Remote Similarity	0.5882	NPC256452
Remote Similarity	0.5882	NPC6975
Remote Similarity	0.5882	NPC46427
Remote Similarity	0.5878	NPC101139
Remote Similarity	0.5878	NPC288232
Remote Similarity	0.5865	NPC228515
Remote Similarity	0.5852	NPC314192
Remote Similarity	0.5841	NPC133162
Remote Similarity	0.584	NPC211551
Remote Similarity	0.584	NPC476198
Remote Similarity	0.5839	NPC22746
Remote Similarity	0.5833	NPC315276
Remote Similarity	0.5833	NPC285926
Remote Similarity	0.5833	NPC127741
Remote Similarity	0.5833	NPC14672
Remote Similarity	0.5827	NPC164802
Remote Similarity	0.5814	NPC475013
Remote Similarity	0.5797	NPC101719
Remote Similarity	0.5781	NPC65855
Remote Similarity	0.5781	NPC292758
Remote Similarity	0.5778	NPC27833
Remote Similarity	0.5778	NPC316582
Remote Similarity	0.5772	NPC474582
Remote Similarity	0.5746	NPC264580
Remote Similarity	0.5745	NPC9856
Remote Similarity	0.5738	NPC322598
Remote Similarity	0.5736	NPC319579
Remote Similarity	0.5725	NPC222466
Remote Similarity	0.5725	NPC476048
Remote Similarity	0.5714	NPC319766
Remote Similarity	0.5704	NPC226143
Remote Similarity	0.5703	NPC24101
Remote Similarity	0.5703	NPC96224
Remote Similarity	0.5694	NPC184437
Remote Similarity	0.5685	NPC132636
Remote Similarity	0.5683	NPC79698
Remote Similarity	0.5682	NPC246904
Remote Similarity	0.5678	NPC316108
Remote Similarity	0.5674	NPC172403
Remote Similarity	0.5669	NPC191215
Remote Similarity	0.5669	NPC274089
Remote Similarity	0.5667	NPC71140
Remote Similarity	0.5667	NPC262077
Remote Similarity	0.5662	NPC477061
Remote Similarity	0.5662	NPC45777
Remote Similarity	0.566	NPC229235
Remote Similarity	0.5658	NPC254798
Remote Similarity	0.5652	NPC328683
Remote Similarity	0.5652	NPC283130
Remote Similarity	0.5649	NPC474584
Remote Similarity	0.5648	NPC112609
Remote Similarity	0.5648	NPC122327
Remote Similarity	0.5648	NPC113000
Remote Similarity	0.5643	NPC477937
Remote Similarity	0.5634	NPC300315
Remote Similarity	0.563	NPC237420
Remote Similarity	0.5625	NPC55529
Remote Similarity	0.5625	NPC475289
Remote Similarity	0.5625	NPC142297
Remote Similarity	0.5625	NPC475573
Remote Similarity	0.562	NPC475915
Remote Similarity	0.5616	NPC68865
Remote Similarity	0.5615	NPC313981
Remote Similarity	0.5608	NPC476989

Drug Structure

NPD7120 OpenBabel08211711362D 38 37 0 0 0 0 0 0 0 0999 V2000 0.5000 -6.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.2321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7321 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2321 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0000 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5000 -6.0981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5000 -6.0981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1902 -3.7365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.5981 -0.5000 0.0000 Cl 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 M CHG 4 33 1 34 1 35 -1 36 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	534.25
ALogP	-1.886
MLogP	3.66
XLogP	5.908
HDA	4
HBD	0
Rotatable Bonds	23
TPSA	70.84
RO5 Violation	2