NPASS drugs

Drug Information

Drug ID:	NPD3357
Drug Name:	selenotifen
Molecular Formula:	C19H19NOSe
Canonical SMILES:	CN1CCC(=C2c3ccccc3CC(=O)c3c2cc[se]3)CC1
Standard InCHI:	InChI=1S/C19H19NOSe/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
Standard InCHIKey:	VRLFMTNYDWKTEJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3357

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	96
0.1-0.2	902
0.2-0.3	3444
0.3-0.4	11572
0.4-0.5	12631
0.5-0.6	1925
0.6-0.7	291
0.7-0.8	28
0.8-0.85	1
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	0.8113	NPC167336
Intermediate Similarity	0.7429	NPC256452
Intermediate Similarity	0.7426	NPC305602
Intermediate Similarity	0.7426	NPC17497
Intermediate Similarity	0.7297	NPC473418
Intermediate Similarity	0.72	NPC104070
Intermediate Similarity	0.7193	NPC158854
Intermediate Similarity	0.717	NPC291070
Intermediate Similarity	0.717	NPC246757
Intermediate Similarity	0.7168	NPC55529
Intermediate Similarity	0.7143	NPC284475
Intermediate Similarity	0.7143	NPC139901
Intermediate Similarity	0.7143	NPC151405
Intermediate Similarity	0.7087	NPC43945
Intermediate Similarity	0.7075	NPC155232
Intermediate Similarity	0.7075	NPC153885
Intermediate Similarity	0.7075	NPC59677
Intermediate Similarity	0.7075	NPC1682
Intermediate Similarity	0.7075	NPC188844
Intermediate Similarity	0.7071	NPC285716
Intermediate Similarity	0.7071	NPC17408
Intermediate Similarity	0.7053	NPC285679
Intermediate Similarity	0.7041	NPC36342
Intermediate Similarity	0.7041	NPC2785
Intermediate Similarity	0.7041	NPC285470
Intermediate Similarity	0.703	NPC215008
Intermediate Similarity	0.7019	NPC157778
Intermediate Similarity	0.7009	NPC71140
Intermediate Similarity	0.7009	NPC238219
Remote Similarity	0.699	NPC160339
Remote Similarity	0.699	NPC307
Remote Similarity	0.6981	NPC470926
Remote Similarity	0.6981	NPC133461
Remote Similarity	0.697	NPC300205
Remote Similarity	0.6967	NPC27833
Remote Similarity	0.6952	NPC113307
Remote Similarity	0.6947	NPC74458
Remote Similarity	0.6944	NPC260233
Remote Similarity	0.6939	NPC245966
Remote Similarity	0.6939	NPC9796
Remote Similarity	0.693	NPC45033
Remote Similarity	0.6923	NPC69057
Remote Similarity	0.6916	NPC323420
Remote Similarity	0.6909	NPC322598
Remote Similarity	0.69	NPC71664
Remote Similarity	0.69	NPC190567
Remote Similarity	0.69	NPC164086
Remote Similarity	0.69	NPC95868
Remote Similarity	0.6887	NPC277277
Remote Similarity	0.6887	NPC173413
Remote Similarity	0.6881	NPC185208
Remote Similarity	0.6881	NPC219573
Remote Similarity	0.688	NPC285394
Remote Similarity	0.6869	NPC103488
Remote Similarity	0.6863	NPC39600
Remote Similarity	0.6857	NPC267262
Remote Similarity	0.6855	NPC169485
Remote Similarity	0.6855	NPC213126
Remote Similarity	0.6855	NPC317474
Remote Similarity	0.6855	NPC84281
Remote Similarity	0.6855	NPC291027
Remote Similarity	0.6833	NPC473573
Remote Similarity	0.6832	NPC145053
Remote Similarity	0.6832	NPC12936
Remote Similarity	0.6832	NPC231986
Remote Similarity	0.6832	NPC273033
Remote Similarity	0.6818	NPC239185
Remote Similarity	0.68	NPC272260
Remote Similarity	0.6792	NPC298115
Remote Similarity	0.6792	NPC418308
Remote Similarity	0.6759	NPC473661
Remote Similarity	0.6757	NPC75724
Remote Similarity	0.6757	NPC134882
Remote Similarity	0.6757	NPC49994
Remote Similarity	0.675	NPC113099
Remote Similarity	0.6748	NPC177684
Remote Similarity	0.6748	NPC291962
Remote Similarity	0.6731	NPC123476
Remote Similarity	0.6729	NPC19256
Remote Similarity	0.672	NPC26285
Remote Similarity	0.67	NPC137847
Remote Similarity	0.67	NPC76455
Remote Similarity	0.6699	NPC273758
Remote Similarity	0.6697	NPC474974
Remote Similarity	0.6697	NPC289883
Remote Similarity	0.6694	NPC112373
Remote Similarity	0.6694	NPC258531
Remote Similarity	0.6694	NPC161956
Remote Similarity	0.6693	NPC79698
Remote Similarity	0.6667	NPC202613
Remote Similarity	0.6667	NPC258046
Remote Similarity	0.6667	NPC265220
Remote Similarity	0.6667	NPC471317
Remote Similarity	0.6637	NPC476993
Remote Similarity	0.6637	NPC109514
Remote Similarity	0.6636	NPC472880
Remote Similarity	0.6635	NPC133162
Remote Similarity	0.6613	NPC226143
Remote Similarity	0.6612	NPC472164
Remote Similarity	0.66	NPC179726
Remote Similarity	0.66	NPC329318
Remote Similarity	0.6589	NPC305717
Remote Similarity	0.6574	NPC303967
Remote Similarity	0.6574	NPC67585
Remote Similarity	0.6574	NPC110420
Remote Similarity	0.6569	NPC477703
Remote Similarity	0.6562	NPC474847
Remote Similarity	0.6562	NPC98880
Remote Similarity	0.6552	NPC476198
Remote Similarity	0.6542	NPC153308
Remote Similarity	0.6542	NPC477693
Remote Similarity	0.6542	NPC477704
Remote Similarity	0.6538	NPC474088
Remote Similarity	0.6529	NPC35850
Remote Similarity	0.6529	NPC276949
Remote Similarity	0.6522	NPC247976
Remote Similarity	0.6518	NPC472258
Remote Similarity	0.6515	NPC473962
Remote Similarity	0.6512	NPC119326
Remote Similarity	0.6512	NPC65310
Remote Similarity	0.6509	NPC164526
Remote Similarity	0.6508	NPC257490
Remote Similarity	0.6505	NPC73978
Remote Similarity	0.65	NPC271642
Remote Similarity	0.6496	NPC472700
Remote Similarity	0.6496	NPC472699
Remote Similarity	0.6496	NPC471447
Remote Similarity	0.6495	NPC95289
Remote Similarity	0.6491	NPC472879
Remote Similarity	0.6489	NPC179224
Remote Similarity	0.6489	NPC69496
Remote Similarity	0.6486	NPC329430
Remote Similarity	0.6481	NPC325709
Remote Similarity	0.6475	NPC33742
Remote Similarity	0.6475	NPC246904
Remote Similarity	0.6466	NPC329282
Remote Similarity	0.6465	NPC208075
Remote Similarity	0.6458	NPC311343
Remote Similarity	0.6441	NPC472701
Remote Similarity	0.6441	NPC472696
Remote Similarity	0.6441	NPC472695
Remote Similarity	0.6441	NPC472683
Remote Similarity	0.6439	NPC126458
Remote Similarity	0.6436	NPC298023
Remote Similarity	0.6435	NPC239854
Remote Similarity	0.6423	NPC188010
Remote Similarity	0.6422	NPC58872
Remote Similarity	0.6415	NPC252067
Remote Similarity	0.6408	NPC157055
Remote Similarity	0.64	NPC98976
Remote Similarity	0.6396	NPC322040
Remote Similarity	0.6381	NPC197581
Remote Similarity	0.6381	NPC324624
Remote Similarity	0.6379	NPC474866
Remote Similarity	0.6379	NPC472691
Remote Similarity	0.6379	NPC471829
Remote Similarity	0.6379	NPC475939
Remote Similarity	0.6372	NPC240042
Remote Similarity	0.6372	NPC103048
Remote Similarity	0.6372	NPC472788
Remote Similarity	0.6364	NPC103346
Remote Similarity	0.6364	NPC271437
Remote Similarity	0.6364	NPC125226
Remote Similarity	0.6356	NPC100767
Remote Similarity	0.6356	NPC473498
Remote Similarity	0.6348	NPC112552
Remote Similarity	0.6346	NPC100039
Remote Similarity	0.6343	NPC245836
Remote Similarity	0.6343	NPC233910
Remote Similarity	0.6337	NPC139658
Remote Similarity	0.633	NPC231591
Remote Similarity	0.6316	NPC145052
Remote Similarity	0.6316	NPC120251
Remote Similarity	0.6306	NPC77273
Remote Similarity	0.6299	NPC179605
Remote Similarity	0.6299	NPC302169
Remote Similarity	0.6299	NPC279385
Remote Similarity	0.6293	NPC244427
Remote Similarity	0.6293	NPC222390
Remote Similarity	0.6288	NPC213969
Remote Similarity	0.6288	NPC116057
Remote Similarity	0.6288	NPC472413
Remote Similarity	0.6288	NPC165726
Remote Similarity	0.6286	NPC230068
Remote Similarity	0.6283	NPC12695
Remote Similarity	0.6277	NPC281104
Remote Similarity	0.6271	NPC143516
Remote Similarity	0.6271	NPC67043
Remote Similarity	0.627	NPC220698
Remote Similarity	0.6261	NPC12730
Remote Similarity	0.625	NPC34243
Remote Similarity	0.625	NPC473676
Remote Similarity	0.625	NPC470252
Remote Similarity	0.625	NPC103292
Remote Similarity	0.6241	NPC297322
Remote Similarity	0.624	NPC285926
Remote Similarity	0.624	NPC315276
Remote Similarity	0.624	NPC14672
Remote Similarity	0.6239	NPC274443
Remote Similarity	0.6239	NPC473345

Drug Structure

NPD3357 OpenBabel08211703112D 22 25 0 0 0 0 0 0 0 0999 V2000 -5.8215 0.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -3.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 -3.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 0.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -2.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 -0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 -2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -2.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 -1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 0.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -1.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014549
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.06
ALogP	0.2697
MLogP	3.22
XLogP	3.264
HDA	2
HBD	0
Rotatable Bonds	1
TPSA	20.31
RO5 Violation	0