NPASS drugs

Drug Information

Drug ID:	NPD3596
Drug Name:	Tesmilifene
Molecular Formula:	C19H25NO
Canonical SMILES:	CCN(CCOc1ccc(cc1)Cc1ccccc1)CC
Standard InCHI:	InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
Standard InCHIKey:	NFIXBCVWIPOYCD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3596

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	135
0.1-0.2	1079
0.2-0.3	3562
0.3-0.4	9698
0.4-0.5	3135
0.5-0.6	7947
0.6-0.7	4818
0.7-0.8	497
0.8-0.85	18
0.85-0.9	0
0.9-0.95	1
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	0.931	NPC255253
Intermediate Similarity	0.844	NPC316797
Intermediate Similarity	0.8426	NPC313918
Intermediate Similarity	0.8361	NPC328267
Intermediate Similarity	0.8333	NPC263835
Intermediate Similarity	0.825	NPC256369
Intermediate Similarity	0.823	NPC326801
Intermediate Similarity	0.8205	NPC26524
Intermediate Similarity	0.8182	NPC471576
Intermediate Similarity	0.8182	NPC321133
Intermediate Similarity	0.8142	NPC470393
Intermediate Similarity	0.8103	NPC95977
Intermediate Similarity	0.808	NPC320242
Intermediate Similarity	0.807	NPC113457
Intermediate Similarity	0.8065	NPC211218
Intermediate Similarity	0.8053	NPC108875
Intermediate Similarity	0.8053	NPC38079
Intermediate Similarity	0.8036	NPC300166
Intermediate Similarity	0.8017	NPC474272
Intermediate Similarity	0.7982	NPC473855
Intermediate Similarity	0.797	NPC83289
Intermediate Similarity	0.797	NPC189724
Intermediate Similarity	0.797	NPC212850
Intermediate Similarity	0.7965	NPC192596
Intermediate Similarity	0.7963	NPC321956
Intermediate Similarity	0.7951	NPC43275
Intermediate Similarity	0.7917	NPC303370
Intermediate Similarity	0.7891	NPC283079
Intermediate Similarity	0.7881	NPC166837
Intermediate Similarity	0.7876	NPC51633
Intermediate Similarity	0.787	NPC71853
Intermediate Similarity	0.7857	NPC62101
Intermediate Similarity	0.7857	NPC95733
Intermediate Similarity	0.7826	NPC42383
Intermediate Similarity	0.7818	NPC471581
Intermediate Similarity	0.7805	NPC172253
Intermediate Similarity	0.7805	NPC59561
Intermediate Similarity	0.7797	NPC475852
Intermediate Similarity	0.7795	NPC29477
Intermediate Similarity	0.7795	NPC136112
Intermediate Similarity	0.7795	NPC141739
Intermediate Similarity	0.7778	NPC97811
Intermediate Similarity	0.7778	NPC177844
Intermediate Similarity	0.7778	NPC8002
Intermediate Similarity	0.7778	NPC201959
Intermediate Similarity	0.7778	NPC99886
Intermediate Similarity	0.7778	NPC259134
Intermediate Similarity	0.7778	NPC75440
Intermediate Similarity	0.7768	NPC95755
Intermediate Similarity	0.7768	NPC470161
Intermediate Similarity	0.7739	NPC241224
Intermediate Similarity	0.7737	NPC247298
Intermediate Similarity	0.7734	NPC218323
Intermediate Similarity	0.771	NPC471953
Intermediate Similarity	0.771	NPC97870
Intermediate Similarity	0.771	NPC307123
Intermediate Similarity	0.771	NPC247018
Intermediate Similarity	0.771	NPC118419
Intermediate Similarity	0.771	NPC274732
Intermediate Similarity	0.7699	NPC100870
Intermediate Similarity	0.7692	NPC157473
Intermediate Similarity	0.7692	NPC151530
Intermediate Similarity	0.7687	NPC231163
Intermediate Similarity	0.7687	NPC318591
Intermediate Similarity	0.7674	NPC172403
Intermediate Similarity	0.7672	NPC475269
Intermediate Similarity	0.7642	NPC323948
Intermediate Similarity	0.7627	NPC146530
Intermediate Similarity	0.7626	NPC245974
Intermediate Similarity	0.7607	NPC176971
Intermediate Similarity	0.7607	NPC135464
Intermediate Similarity	0.7607	NPC92623
Intermediate Similarity	0.7603	NPC35344
Intermediate Similarity	0.7603	NPC141003
Intermediate Similarity	0.7603	NPC165106
Intermediate Similarity	0.7586	NPC283546
Intermediate Similarity	0.7583	NPC266932
Intermediate Similarity	0.7565	NPC307425
Intermediate Similarity	0.7561	NPC9341
Intermediate Similarity	0.7561	NPC81067
Intermediate Similarity	0.7559	NPC100099
Intermediate Similarity	0.7559	NPC36016
Intermediate Similarity	0.7559	NPC471315
Intermediate Similarity	0.7559	NPC471314
Intermediate Similarity	0.7559	NPC150026
Intermediate Similarity	0.7542	NPC258171
Intermediate Similarity	0.7542	NPC186469
Intermediate Similarity	0.754	NPC83279
Intermediate Similarity	0.7537	NPC11147
Intermediate Similarity	0.7521	NPC128730
Intermediate Similarity	0.7521	NPC473393
Intermediate Similarity	0.7521	NPC8302
Intermediate Similarity	0.7521	NPC233396
Intermediate Similarity	0.7521	NPC154899
Intermediate Similarity	0.752	NPC163036
Intermediate Similarity	0.7519	NPC325568
Intermediate Similarity	0.75	NPC88868
Intermediate Similarity	0.75	NPC231251
Intermediate Similarity	0.75	NPC2682
Intermediate Similarity	0.75	NPC307020
Intermediate Similarity	0.75	NPC38761
Intermediate Similarity	0.75	NPC25067
Intermediate Similarity	0.75	NPC76465
Intermediate Similarity	0.7481	NPC167944
Intermediate Similarity	0.7481	NPC231884
Intermediate Similarity	0.7481	NPC42793
Intermediate Similarity	0.748	NPC47194
Intermediate Similarity	0.748	NPC475815
Intermediate Similarity	0.748	NPC127389
Intermediate Similarity	0.748	NPC473264
Intermediate Similarity	0.748	NPC290451
Intermediate Similarity	0.748	NPC51345
Intermediate Similarity	0.748	NPC54972
Intermediate Similarity	0.7479	NPC291837
Intermediate Similarity	0.7479	NPC309982
Intermediate Similarity	0.7478	NPC107101
Intermediate Similarity	0.7463	NPC29650
Intermediate Similarity	0.7462	NPC301713
Intermediate Similarity	0.746	NPC41801
Intermediate Similarity	0.7459	NPC90903
Intermediate Similarity	0.7458	NPC326447
Intermediate Similarity	0.7444	NPC470392
Intermediate Similarity	0.7442	NPC256015
Intermediate Similarity	0.7442	NPC294156
Intermediate Similarity	0.7442	NPC86502
Intermediate Similarity	0.7442	NPC246648
Intermediate Similarity	0.7442	NPC106914
Intermediate Similarity	0.7442	NPC197351
Intermediate Similarity	0.7442	NPC134195
Intermediate Similarity	0.744	NPC474040
Intermediate Similarity	0.744	NPC474214
Intermediate Similarity	0.7436	NPC474603
Intermediate Similarity	0.7436	NPC12987
Intermediate Similarity	0.7426	NPC193528
Intermediate Similarity	0.7422	NPC261661
Intermediate Similarity	0.7422	NPC71090
Intermediate Similarity	0.7419	NPC229147
Intermediate Similarity	0.7419	NPC54507
Intermediate Similarity	0.7419	NPC258992
Intermediate Similarity	0.7419	NPC85292
Intermediate Similarity	0.7417	NPC82016
Intermediate Similarity	0.7417	NPC265211
Intermediate Similarity	0.7417	NPC306045
Intermediate Similarity	0.7407	NPC138365
Intermediate Similarity	0.7402	NPC472596
Intermediate Similarity	0.7402	NPC318357
Intermediate Similarity	0.7398	NPC161696
Intermediate Similarity	0.7388	NPC266425
Intermediate Similarity	0.7385	NPC110131
Intermediate Similarity	0.7385	NPC17809
Intermediate Similarity	0.7385	NPC188022
Intermediate Similarity	0.7385	NPC81641
Intermediate Similarity	0.7385	NPC102540
Intermediate Similarity	0.7385	NPC103420
Intermediate Similarity	0.7385	NPC285040
Intermediate Similarity	0.7381	NPC474320
Intermediate Similarity	0.7381	NPC295259
Intermediate Similarity	0.7377	NPC165646
Intermediate Similarity	0.7373	NPC238115
Intermediate Similarity	0.7364	NPC470887
Intermediate Similarity	0.7364	NPC279379
Intermediate Similarity	0.736	NPC25648
Intermediate Similarity	0.736	NPC86947
Intermediate Similarity	0.736	NPC474933
Intermediate Similarity	0.736	NPC469954
Intermediate Similarity	0.7355	NPC106141
Intermediate Similarity	0.7355	NPC473809
Intermediate Similarity	0.7355	NPC46844
Intermediate Similarity	0.7353	NPC307682
Intermediate Similarity	0.735	NPC12870
Intermediate Similarity	0.735	NPC24327
Intermediate Similarity	0.735	NPC179686
Intermediate Similarity	0.735	NPC305205
Intermediate Similarity	0.735	NPC298224
Intermediate Similarity	0.7344	NPC216929
Intermediate Similarity	0.7344	NPC312713
Intermediate Similarity	0.7344	NPC172676
Intermediate Similarity	0.7344	NPC65933
Intermediate Similarity	0.7344	NPC57268
Intermediate Similarity	0.7344	NPC126935
Intermediate Similarity	0.7339	NPC185541
Intermediate Similarity	0.7339	NPC296526
Intermediate Similarity	0.7339	NPC464
Intermediate Similarity	0.7328	NPC13755
Intermediate Similarity	0.7328	NPC230479
Intermediate Similarity	0.7328	NPC50315
Intermediate Similarity	0.7328	NPC283049
Intermediate Similarity	0.7328	NPC26879
Intermediate Similarity	0.7328	NPC276212
Intermediate Similarity	0.7323	NPC93398
Intermediate Similarity	0.7323	NPC8283
Intermediate Similarity	0.7323	NPC258979
Intermediate Similarity	0.7319	NPC314682
Intermediate Similarity	0.7317	NPC176730
Intermediate Similarity	0.7317	NPC123175
Intermediate Similarity	0.7315	NPC125306
Intermediate Similarity	0.731	NPC206372
Intermediate Similarity	0.731	NPC203424
Intermediate Similarity	0.7308	NPC293701
Intermediate Similarity	0.7308	NPC114901

Drug Structure

NPD3596 OpenBabel08211703112D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.3301 1.5000 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 -4.3301 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 5.1962 -0.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 1.7321 -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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 3.4641 -1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006862
DrugBank	DB04905
ChEMBL	CHEMBL26424
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	93414
CAS Number	98774-23-3

Drug Properties

Molecular Weight	283.19
ALogP	1.0439
MLogP	3.33
XLogP	7.061
HDA	1
HBD	0
Rotatable Bonds	10
TPSA	12.47
RO5 Violation	1