NPASS drugs

Drug Information

Drug ID:	NPD4026
Drug Name:	Diphemanil Methylsulfate
Molecular Formula:	C20H24N.CH4O4S
Canonical SMILES:	C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1.COS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
Standard InCHIKey:	BREMLQBSKCSNNH-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4026

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	229
0.1-0.2	1795
0.2-0.3	8049
0.3-0.4	12493
0.4-0.5	6758
0.5-0.6	1274
0.6-0.7	222
0.7-0.8	62
0.8-0.85	6
0.85-0.9	2
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
High Similarity	0.8824	NPC470926
High Similarity	0.8519	NPC231986
Intermediate Similarity	0.8313	NPC104070
Intermediate Similarity	0.8125	NPC271642
Intermediate Similarity	0.8111	NPC329430
Intermediate Similarity	0.8	NPC169016
Intermediate Similarity	0.8	NPC98976
Intermediate Similarity	0.8	NPC133162
Intermediate Similarity	0.7979	NPC239854
Intermediate Similarity	0.7901	NPC139658
Intermediate Similarity	0.7733	NPC22786
Intermediate Similarity	0.7732	NPC167336
Intermediate Similarity	0.7727	NPC305602
Intermediate Similarity	0.7727	NPC17497
Intermediate Similarity	0.7614	NPC258046
Intermediate Similarity	0.7604	NPC291610
Intermediate Similarity	0.76	NPC210849
Intermediate Similarity	0.76	NPC246588
Intermediate Similarity	0.7561	NPC276699
Intermediate Similarity	0.7551	NPC473418
Intermediate Similarity	0.7531	NPC244738
Intermediate Similarity	0.7528	NPC60408
Intermediate Similarity	0.75	NPC12857
Intermediate Similarity	0.75	NPC229235
Intermediate Similarity	0.75	NPC474582
Intermediate Similarity	0.7471	NPC119677
Intermediate Similarity	0.7471	NPC474088
Intermediate Similarity	0.7439	NPC122327
Intermediate Similarity	0.7439	NPC113000
Intermediate Similarity	0.7439	NPC112609
Intermediate Similarity	0.7426	NPC65855
Intermediate Similarity	0.7426	NPC292758
Intermediate Similarity	0.7416	NPC203076
Intermediate Similarity	0.7403	NPC113670
Intermediate Similarity	0.7381	NPC290638
Intermediate Similarity	0.7342	NPC267443
Intermediate Similarity	0.7333	NPC36357
Intermediate Similarity	0.7333	NPC114327
Intermediate Similarity	0.7234	NPC322040
Intermediate Similarity	0.72	NPC300345
Intermediate Similarity	0.72	NPC120441
Intermediate Similarity	0.72	NPC474695
Intermediate Similarity	0.72	NPC212114
Intermediate Similarity	0.72	NPC65873
Intermediate Similarity	0.7176	NPC98269
Intermediate Similarity	0.7176	NPC325662
Intermediate Similarity	0.716	NPC213570
Intermediate Similarity	0.716	NPC246822
Intermediate Similarity	0.716	NPC139416
Intermediate Similarity	0.7143	NPC248705
Intermediate Similarity	0.7143	NPC150196
Intermediate Similarity	0.7143	NPC54368
Intermediate Similarity	0.7143	NPC135924
Intermediate Similarity	0.7128	NPC473661
Intermediate Similarity	0.7108	NPC54269
Intermediate Similarity	0.7089	NPC155172
Intermediate Similarity	0.7089	NPC32312
Intermediate Similarity	0.7089	NPC198023
Intermediate Similarity	0.7089	NPC291066
Intermediate Similarity	0.7073	NPC72670
Intermediate Similarity	0.7073	NPC219246
Intermediate Similarity	0.7067	NPC269586
Intermediate Similarity	0.7067	NPC198841
Intermediate Similarity	0.7051	NPC29680
Intermediate Similarity	0.7051	NPC71009
Intermediate Similarity	0.7051	NPC200745
Intermediate Similarity	0.7024	NPC299134
Intermediate Similarity	0.7013	NPC147062
Intermediate Similarity	0.7011	NPC159661
Intermediate Similarity	0.7	NPC178527
Remote Similarity	0.6988	NPC87099
Remote Similarity	0.6988	NPC280135
Remote Similarity	0.6988	NPC1008
Remote Similarity	0.6988	NPC226999
Remote Similarity	0.6988	NPC193578
Remote Similarity	0.6988	NPC39799
Remote Similarity	0.6988	NPC158028
Remote Similarity	0.6988	NPC135433
Remote Similarity	0.6977	NPC249018
Remote Similarity	0.6977	NPC3190
Remote Similarity	0.6966	NPC14326
Remote Similarity	0.6962	NPC50266
Remote Similarity	0.6962	NPC88566
Remote Similarity	0.6962	NPC45756
Remote Similarity	0.6961	NPC45033
Remote Similarity	0.6957	NPC473031
Remote Similarity	0.6951	NPC473206
Remote Similarity	0.6941	NPC307195
Remote Similarity	0.6933	NPC277704
Remote Similarity	0.6933	NPC149436
Remote Similarity	0.6932	NPC475289
Remote Similarity	0.6932	NPC475573
Remote Similarity	0.6932	NPC315216
Remote Similarity	0.6923	NPC310758
Remote Similarity	0.6923	NPC238023
Remote Similarity	0.6915	NPC172128
Remote Similarity	0.6883	NPC8235
Remote Similarity	0.6883	NPC64270
Remote Similarity	0.6882	NPC12429
Remote Similarity	0.6867	NPC263385
Remote Similarity	0.6867	NPC251490
Remote Similarity	0.6837	NPC311242
Remote Similarity	0.6837	NPC472258
Remote Similarity	0.6824	NPC96835
Remote Similarity	0.6824	NPC258492
Remote Similarity	0.6809	NPC470877
Remote Similarity	0.6804	NPC108339
Remote Similarity	0.6804	NPC256452
Remote Similarity	0.68	NPC316797
Remote Similarity	0.6795	NPC169110
Remote Similarity	0.679	NPC36440
Remote Similarity	0.6782	NPC9796
Remote Similarity	0.6762	NPC158854
Remote Similarity	0.6747	NPC200936
Remote Similarity	0.6739	NPC3210
Remote Similarity	0.6737	NPC159178
Remote Similarity	0.6737	NPC78041
Remote Similarity	0.6737	NPC74936
Remote Similarity	0.6737	NPC209764
Remote Similarity	0.6737	NPC141139
Remote Similarity	0.6737	NPC471307
Remote Similarity	0.6737	NPC121872
Remote Similarity	0.6735	NPC471320
Remote Similarity	0.6735	NPC471319
Remote Similarity	0.6707	NPC6107
Remote Similarity	0.6706	NPC1901
Remote Similarity	0.6705	NPC255345
Remote Similarity	0.6705	NPC245896
Remote Similarity	0.6705	NPC66270
Remote Similarity	0.6701	NPC474974
Remote Similarity	0.6701	NPC469330
Remote Similarity	0.6667	NPC110264
Remote Similarity	0.6667	NPC264580
Remote Similarity	0.6629	NPC272260
Remote Similarity	0.6627	NPC22760
Remote Similarity	0.6625	NPC66517
Remote Similarity	0.6606	NPC246904
Remote Similarity	0.66	NPC322598
Remote Similarity	0.6596	NPC471638
Remote Similarity	0.6585	NPC113837
Remote Similarity	0.6585	NPC289915
Remote Similarity	0.6556	NPC164449
Remote Similarity	0.6556	NPC50063
Remote Similarity	0.6556	NPC184030
Remote Similarity	0.6548	NPC297358
Remote Similarity	0.6548	NPC5324
Remote Similarity	0.6545	NPC473573
Remote Similarity	0.6543	NPC21211
Remote Similarity	0.6531	NPC71140
Remote Similarity	0.6531	NPC471309
Remote Similarity	0.6531	NPC7067
Remote Similarity	0.6514	NPC187036
Remote Similarity	0.6495	NPC245259
Remote Similarity	0.6491	NPC314192
Remote Similarity	0.6491	NPC475915
Remote Similarity	0.6476	NPC473498
Remote Similarity	0.6471	NPC228400
Remote Similarity	0.6471	NPC214200
Remote Similarity	0.6466	NPC285394
Remote Similarity	0.6466	NPC307020
Remote Similarity	0.6465	NPC161972
Remote Similarity	0.6465	NPC58674
Remote Similarity	0.6465	NPC303045
Remote Similarity	0.6463	NPC264470
Remote Similarity	0.6458	NPC176858
Remote Similarity	0.6452	NPC95429
Remote Similarity	0.6444	NPC151405
Remote Similarity	0.6444	NPC139901
Remote Similarity	0.6429	NPC313449
Remote Similarity	0.6429	NPC192209
Remote Similarity	0.6421	NPC53492
Remote Similarity	0.6413	NPC73637
Remote Similarity	0.6413	NPC121478
Remote Similarity	0.6404	NPC179726
Remote Similarity	0.64	NPC25565
Remote Similarity	0.6395	NPC125144
Remote Similarity	0.6395	NPC121708
Remote Similarity	0.6392	NPC316108
Remote Similarity	0.6392	NPC191444
Remote Similarity	0.6383	NPC475710
Remote Similarity	0.6372	NPC220698
Remote Similarity	0.6356	NPC252794
Remote Similarity	0.6355	NPC302790
Remote Similarity	0.6355	NPC77294
Remote Similarity	0.6354	NPC262393
Remote Similarity	0.6344	NPC477770
Remote Similarity	0.6339	NPC470544
Remote Similarity	0.6337	NPC473501
Remote Similarity	0.6337	NPC475439
Remote Similarity	0.6337	NPC33168
Remote Similarity	0.6327	NPC226438
Remote Similarity	0.6322	NPC212463
Remote Similarity	0.6311	NPC469457
Remote Similarity	0.6311	NPC289381
Remote Similarity	0.6311	NPC155847
Remote Similarity	0.631	NPC52330
Remote Similarity	0.6296	NPC45255
Remote Similarity	0.6296	NPC24777
Remote Similarity	0.6286	NPC275467
Remote Similarity	0.6283	NPC470545

Drug Structure

NPD4026 OpenBabel08211704332D 27 28 0 0 0 0 0 0 0 0999 V2000 2.3910 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.2071 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1962 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M CHG 2 21 1 23 -1 M END $$$$

External Identifiers

TTD	DAP001130
DrugBank	DB00729
ChEMBL	CHEMBL1200880
IUPHAR/BPS
PharmaGKB	PA164748388
KEGG Drug
PubChem CID
ChEBI	59782
CAS Number	62-97-5

Drug Properties

Molecular Weight	278.19
ALogP	-0.6283
MLogP	3.55
XLogP	7.249
HDA	0
HBD	0
Rotatable Bonds	4
TPSA	0
RO5 Violation	1