NPASS drugs

Drug Information

Drug ID:	NPD5675
Drug Name:	emopamil
Molecular Formula:	C23H30N2
Canonical SMILES:	N#CC(c1ccccc1)(C(C)C)CCCN(CCc1ccccc1)C
Standard InCHI:	InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3
Standard InCHIKey:	DWAWDSVKAUWFHC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5675

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	311
0.1-0.2	1564
0.2-0.3	7498
0.3-0.4	14611
0.4-0.5	5620
0.5-0.6	1059
0.6-0.7	193
0.7-0.8	34
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	0.7957	NPC470926
Intermediate Similarity	0.7841	NPC231986
Intermediate Similarity	0.7677	NPC474582
Intermediate Similarity	0.7674	NPC271642
Intermediate Similarity	0.7667	NPC104070
Intermediate Similarity	0.7582	NPC133162
Intermediate Similarity	0.7582	NPC169016
Intermediate Similarity	0.7558	NPC98976
Intermediate Similarity	0.7549	NPC474695
Intermediate Similarity	0.7527	NPC60408
Intermediate Similarity	0.7471	NPC139658
Intermediate Similarity	0.7347	NPC329430
Intermediate Similarity	0.7283	NPC119677
Intermediate Similarity	0.7255	NPC239854
Intermediate Similarity	0.7195	NPC50266
Intermediate Similarity	0.7176	NPC200936
Intermediate Similarity	0.7159	NPC276699
Intermediate Similarity	0.7126	NPC244738
Intermediate Similarity	0.7111	NPC12857
Intermediate Similarity	0.7097	NPC474088
Intermediate Similarity	0.7093	NPC229235
Intermediate Similarity	0.7079	NPC110264
Intermediate Similarity	0.7073	NPC22786
Intermediate Similarity	0.7073	NPC29680
Intermediate Similarity	0.7053	NPC258046
Intermediate Similarity	0.7053	NPC203076
Intermediate Similarity	0.7045	NPC112609
Intermediate Similarity	0.7045	NPC113000
Intermediate Similarity	0.7045	NPC122327
Intermediate Similarity	0.7033	NPC159661
Intermediate Similarity	0.7024	NPC178527
Intermediate Similarity	0.7	NPC3190
Intermediate Similarity	0.7	NPC249018
Intermediate Similarity	0.7	NPC290638
Remote Similarity	0.6988	NPC113670
Remote Similarity	0.6951	NPC246588
Remote Similarity	0.6951	NPC210849
Remote Similarity	0.6951	NPC135924
Remote Similarity	0.6941	NPC267443
Remote Similarity	0.6932	NPC54269
Remote Similarity	0.6923	NPC291610
Remote Similarity	0.6905	NPC155172
Remote Similarity	0.6905	NPC32312
Remote Similarity	0.6905	NPC198023
Remote Similarity	0.69	NPC322040
Remote Similarity	0.6887	NPC473418
Remote Similarity	0.6813	NPC325662
Remote Similarity	0.6813	NPC98269
Remote Similarity	0.6804	NPC17497
Remote Similarity	0.6804	NPC305602
Remote Similarity	0.68	NPC473661
Remote Similarity	0.6786	NPC45756
Remote Similarity	0.6786	NPC88566
Remote Similarity	0.6786	NPC246904
Remote Similarity	0.6782	NPC213570
Remote Similarity	0.6782	NPC246822
Remote Similarity	0.6782	NPC139416
Remote Similarity	0.6729	NPC167336
Remote Similarity	0.6726	NPC473573
Remote Similarity	0.6707	NPC36357
Remote Similarity	0.6707	NPC114327
Remote Similarity	0.6706	NPC291066
Remote Similarity	0.6705	NPC219246
Remote Similarity	0.6696	NPC264580
Remote Similarity	0.6667	NPC108339
Remote Similarity	0.6667	NPC45033
Remote Similarity	0.6667	NPC299134
Remote Similarity	0.6667	NPC71009
Remote Similarity	0.6633	NPC473031
Remote Similarity	0.6632	NPC14326
Remote Similarity	0.6629	NPC39799
Remote Similarity	0.6629	NPC1008
Remote Similarity	0.6629	NPC87099
Remote Similarity	0.6629	NPC135433
Remote Similarity	0.6629	NPC226999
Remote Similarity	0.6629	NPC280135
Remote Similarity	0.6629	NPC158028
Remote Similarity	0.6629	NPC193578
Remote Similarity	0.6602	NPC471320
Remote Similarity	0.6602	NPC471319
Remote Similarity	0.66	NPC172128
Remote Similarity	0.6591	NPC473206
Remote Similarity	0.6585	NPC300345
Remote Similarity	0.6585	NPC120441
Remote Similarity	0.6585	NPC212114
Remote Similarity	0.6585	NPC65873
Remote Similarity	0.6569	NPC469330
Remote Similarity	0.6566	NPC12429
Remote Similarity	0.6548	NPC150196
Remote Similarity	0.6548	NPC54368
Remote Similarity	0.6548	NPC310758
Remote Similarity	0.6548	NPC248705
Remote Similarity	0.6548	NPC238023
Remote Similarity	0.6538	NPC311242
Remote Similarity	0.6538	NPC472258
Remote Similarity	0.6525	NPC316896
Remote Similarity	0.6517	NPC251490
Remote Similarity	0.6517	NPC72670
Remote Similarity	0.6517	NPC263385
Remote Similarity	0.6505	NPC303045
Remote Similarity	0.6505	NPC161972
Remote Similarity	0.65	NPC470877
Remote Similarity	0.6486	NPC292758
Remote Similarity	0.6486	NPC158854
Remote Similarity	0.6486	NPC65855
Remote Similarity	0.6471	NPC200745
Remote Similarity	0.6465	NPC471638
Remote Similarity	0.6463	NPC269586
Remote Similarity	0.6463	NPC198841
Remote Similarity	0.6442	NPC25565
Remote Similarity	0.6436	NPC191444
Remote Similarity	0.6436	NPC141139
Remote Similarity	0.6436	NPC78041
Remote Similarity	0.6436	NPC471307
Remote Similarity	0.6436	NPC121872
Remote Similarity	0.6436	NPC159178
Remote Similarity	0.6436	NPC209764
Remote Similarity	0.6436	NPC74936
Remote Similarity	0.6429	NPC147062
Remote Similarity	0.6421	NPC315216
Remote Similarity	0.6421	NPC475573
Remote Similarity	0.6421	NPC475289
Remote Similarity	0.6413	NPC307195
Remote Similarity	0.6408	NPC7067
Remote Similarity	0.6406	NPC42793
Remote Similarity	0.6406	NPC167944
Remote Similarity	0.6406	NPC231884
Remote Similarity	0.6404	NPC297358
Remote Similarity	0.64	NPC30445
Remote Similarity	0.6381	NPC475439
Remote Similarity	0.6381	NPC473501
Remote Similarity	0.6379	NPC470544
Remote Similarity	0.6374	NPC1901
Remote Similarity	0.6374	NPC212463
Remote Similarity	0.6373	NPC245259
Remote Similarity	0.6364	NPC6107
Remote Similarity	0.6355	NPC469457
Remote Similarity	0.6355	NPC316797
Remote Similarity	0.6346	NPC256452
Remote Similarity	0.6341	NPC149436
Remote Similarity	0.6341	NPC277704
Remote Similarity	0.6337	NPC176858
Remote Similarity	0.633	NPC275467
Remote Similarity	0.6325	NPC470545
Remote Similarity	0.6325	NPC192209
Remote Similarity	0.6321	NPC322598
Remote Similarity	0.6311	NPC79698
Remote Similarity	0.631	NPC64270
Remote Similarity	0.631	NPC8235
Remote Similarity	0.6304	NPC258492
Remote Similarity	0.6304	NPC96835
Remote Similarity	0.6292	NPC22760
Remote Similarity	0.6279	NPC66517
Remote Similarity	0.6277	NPC9796
Remote Similarity	0.6271	NPC470546
Remote Similarity	0.6263	NPC3210
Remote Similarity	0.6261	NPC187036
Remote Similarity	0.626	NPC252794
Remote Similarity	0.625	NPC471309
Remote Similarity	0.625	NPC289915
Remote Similarity	0.625	NPC474974
Remote Similarity	0.625	NPC113837
Remote Similarity	0.625	NPC475915
Remote Similarity	0.625	NPC314192
Remote Similarity	0.625	NPC71140
Remote Similarity	0.625	NPC36440
Remote Similarity	0.6235	NPC169110
Remote Similarity	0.6216	NPC473498
Remote Similarity	0.6214	NPC226438
Remote Similarity	0.6211	NPC66270
Remote Similarity	0.6211	NPC255345
Remote Similarity	0.6211	NPC245896
Remote Similarity	0.621	NPC145754
Remote Similarity	0.621	NPC478079
Remote Similarity	0.6207	NPC21211
Remote Similarity	0.6204	NPC228400
Remote Similarity	0.6204	NPC214200
Remote Similarity	0.6198	NPC109151
Remote Similarity	0.619	NPC58674
Remote Similarity	0.6186	NPC313449
Remote Similarity	0.6176	NPC298115
Remote Similarity	0.6162	NPC95429
Remote Similarity	0.6147	NPC329375
Remote Similarity	0.6146	NPC272260
Remote Similarity	0.6136	NPC264470
Remote Similarity	0.6134	NPC320656
Remote Similarity	0.6134	NPC220698
Remote Similarity	0.6126	NPC143516
Remote Similarity	0.6122	NPC230068
Remote Similarity	0.6117	NPC316108
Remote Similarity	0.6116	NPC71684
Remote Similarity	0.6106	NPC77294
Remote Similarity	0.609	NPC323204
Remote Similarity	0.6082	NPC184030
Remote Similarity	0.6082	NPC50063
Remote Similarity	0.6082	NPC164449
Remote Similarity	0.6075	NPC33168
Remote Similarity	0.6071	NPC130898
Remote Similarity	0.6071	NPC474973
Remote Similarity	0.6071	NPC474804

Drug Structure

NPD5675 OpenBabel08211708292D 25 26 0 0 1 0 0 0 0 0999 V2000 -1.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 -0.8660 1.5000 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 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -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 3 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 25 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 24 3 0 0 0 0 20 23 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009815
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.24
ALogP	0.4065
MLogP	3.77
XLogP	8.596
HDA	2
HBD	0
Rotatable Bonds	12
TPSA	27.03
RO5 Violation	1