NPASS drugs

Drug Information

Drug ID:	NPD4101
Drug Name:	F-15845
Molecular Formula:	C20H25NO2S2
Canonical SMILES:	COc1ccccc1SC[C@H](CN[C@H]1CSc2c(OC1)cccc2)C
Standard InCHI:	InChI=1S/C20H25NO2S2/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16/h3-10,15-16,21H,11-14H2,1-2H3/t15-,16+/m0/s1
Standard InCHIKey:	HZQHAAFWVRDHMZ-JKSUJKDBSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4101

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	132
0.1-0.2	2391
0.2-0.3	10211
0.3-0.4	4757
0.4-0.5	10912
0.5-0.6	2426
0.6-0.7	57
0.7-0.8	4
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	0.7403	NPC206372
Intermediate Similarity	0.7403	NPC203424
Intermediate Similarity	0.7197	NPC95977
Intermediate Similarity	0.7143	NPC313918
Remote Similarity	0.6993	NPC320242
Remote Similarity	0.6993	NPC141739
Remote Similarity	0.6993	NPC136112
Remote Similarity	0.6933	NPC318591
Remote Similarity	0.6933	NPC231163
Remote Similarity	0.6853	NPC328267
Remote Similarity	0.6711	NPC247018
Remote Similarity	0.6711	NPC97870
Remote Similarity	0.6711	NPC307123
Remote Similarity	0.6667	NPC26524
Remote Similarity	0.6621	NPC255253
Remote Similarity	0.6519	NPC189908
Remote Similarity	0.641	NPC212850
Remote Similarity	0.641	NPC189724
Remote Similarity	0.641	NPC83289
Remote Similarity	0.6389	NPC256369
Remote Similarity	0.6382	NPC274732
Remote Similarity	0.6382	NPC471953
Remote Similarity	0.6345	NPC263835
Remote Similarity	0.6323	NPC307682
Remote Similarity	0.632	NPC125306
Remote Similarity	0.6304	NPC97811
Remote Similarity	0.6268	NPC221877
Remote Similarity	0.6266	NPC204546
Remote Similarity	0.6259	NPC24777
Remote Similarity	0.625	NPC247298
Remote Similarity	0.6242	NPC470008
Remote Similarity	0.6205	NPC233926
Remote Similarity	0.6204	NPC42383
Remote Similarity	0.6176	NPC94292
Remote Similarity	0.6173	NPC245974
Remote Similarity	0.617	NPC21890
Remote Similarity	0.6168	NPC150670
Remote Similarity	0.6159	NPC326801
Remote Similarity	0.6122	NPC321133
Remote Similarity	0.6121	NPC47672
Remote Similarity	0.6115	NPC186469
Remote Similarity	0.6111	NPC303370
Remote Similarity	0.6107	NPC298486
Remote Similarity	0.6082	NPC314725
Remote Similarity	0.6082	NPC313375
Remote Similarity	0.6081	NPC318357
Remote Similarity	0.6074	NPC471576
Remote Similarity	0.6067	NPC217277
Remote Similarity	0.6067	NPC211218
Remote Similarity	0.6062	NPC323204
Remote Similarity	0.6058	NPC192596
Remote Similarity	0.6056	NPC166837
Remote Similarity	0.6051	NPC209195
Remote Similarity	0.6051	NPC13826
Remote Similarity	0.6043	NPC41594
Remote Similarity	0.6039	NPC195902
Remote Similarity	0.6031	NPC318429
Remote Similarity	0.6029	NPC316797
Remote Similarity	0.6027	NPC323948
Remote Similarity	0.6023	NPC177023
Remote Similarity	0.6	NPC59661
Remote Similarity	0.5987	NPC274441
Remote Similarity	0.5985	NPC51633
Remote Similarity	0.5974	NPC283079
Remote Similarity	0.5971	NPC475269
Remote Similarity	0.5971	NPC470393
Remote Similarity	0.5962	NPC118419
Remote Similarity	0.5959	NPC258992
Remote Similarity	0.5949	NPC237227
Remote Similarity	0.5948	NPC218323
Remote Similarity	0.5946	NPC43275
Remote Similarity	0.5938	NPC23837
Remote Similarity	0.5934	NPC149571
Remote Similarity	0.5933	NPC211992
Remote Similarity	0.5921	NPC62101
Remote Similarity	0.5921	NPC95733
Remote Similarity	0.592	NPC124576
Remote Similarity	0.5917	NPC191200
Remote Similarity	0.5917	NPC291583
Remote Similarity	0.5917	NPC156311
Remote Similarity	0.5909	NPC130921
Remote Similarity	0.5909	NPC172403
Remote Similarity	0.5909	NPC280736
Remote Similarity	0.5906	NPC41801
Remote Similarity	0.5904	NPC76412
Remote Similarity	0.5899	NPC108875
Remote Similarity	0.5899	NPC38079
Remote Similarity	0.589	NPC78530
Remote Similarity	0.5887	NPC157473
Remote Similarity	0.5887	NPC151530
Remote Similarity	0.5886	NPC29650
Remote Similarity	0.5882	NPC29477
Remote Similarity	0.5875	NPC253429
Remote Similarity	0.5875	NPC321285
Remote Similarity	0.5871	NPC471321
Remote Similarity	0.5871	NPC471306
Remote Similarity	0.5868	NPC60538
Remote Similarity	0.5868	NPC207824
Remote Similarity	0.5867	NPC86966
Remote Similarity	0.5867	NPC83279
Remote Similarity	0.586	NPC470392
Remote Similarity	0.5858	NPC320751
Remote Similarity	0.5857	NPC473855
Remote Similarity	0.5855	NPC307020
Remote Similarity	0.5849	NPC138365
Remote Similarity	0.5849	NPC11147
Remote Similarity	0.5845	NPC201959
Remote Similarity	0.5845	NPC146530
Remote Similarity	0.5839	NPC234956
Remote Similarity	0.5838	NPC158900
Remote Similarity	0.5833	NPC266932
Remote Similarity	0.5823	NPC325568
Remote Similarity	0.5816	NPC176971
Remote Similarity	0.5816	NPC473653
Remote Similarity	0.5816	NPC326447
Remote Similarity	0.5816	NPC113457
Remote Similarity	0.5811	NPC120075
Remote Similarity	0.5805	NPC254700
Remote Similarity	0.5804	NPC474272
Remote Similarity	0.5802	NPC206876
Remote Similarity	0.58	NPC112823
Remote Similarity	0.5799	NPC277669
Remote Similarity	0.5799	NPC76213
Remote Similarity	0.5796	NPC70485
Remote Similarity	0.5793	NPC470472
Remote Similarity	0.5789	NPC471314
Remote Similarity	0.5789	NPC471315
Remote Similarity	0.5786	NPC283546
Remote Similarity	0.5782	NPC10286
Remote Similarity	0.5782	NPC213
Remote Similarity	0.5778	NPC471581
Remote Similarity	0.5776	NPC193528
Remote Similarity	0.5775	NPC258171
Remote Similarity	0.5775	NPC35543
Remote Similarity	0.5771	NPC475393
Remote Similarity	0.5766	NPC95755
Remote Similarity	0.5765	NPC28414
Remote Similarity	0.5765	NPC298924
Remote Similarity	0.5762	NPC324702
Remote Similarity	0.5759	NPC474200
Remote Similarity	0.5755	NPC300166
Remote Similarity	0.575	NPC470471
Remote Similarity	0.5747	NPC46067
Remote Similarity	0.5745	NPC128730
Remote Similarity	0.5745	NPC473393
Remote Similarity	0.5741	NPC318028
Remote Similarity	0.5741	NPC318984
Remote Similarity	0.5741	NPC317741
Remote Similarity	0.5741	NPC282087
Remote Similarity	0.5741	NPC328137
Remote Similarity	0.5741	NPC241086
Remote Similarity	0.5741	NPC259800
Remote Similarity	0.5734	NPC309982
Remote Similarity	0.5734	NPC245115
Remote Similarity	0.5733	NPC172253
Remote Similarity	0.5733	NPC59561
Remote Similarity	0.5733	NPC163036
Remote Similarity	0.5732	NPC196026
Remote Similarity	0.5732	NPC200555
Remote Similarity	0.5732	NPC262641
Remote Similarity	0.5731	NPC477564
Remote Similarity	0.5731	NPC2295
Remote Similarity	0.5725	NPC314803
Remote Similarity	0.5725	NPC132725
Remote Similarity	0.5725	NPC275104
Remote Similarity	0.5723	NPC226601
Remote Similarity	0.5723	NPC160692
Remote Similarity	0.5723	NPC110337
Remote Similarity	0.5723	NPC9373
Remote Similarity	0.5723	NPC266425
Remote Similarity	0.5714	NPC214239
Remote Similarity	0.5714	NPC167944
Remote Similarity	0.5714	NPC99886
Remote Similarity	0.5714	NPC231884
Remote Similarity	0.5714	NPC302546
Remote Similarity	0.5714	NPC8002
Remote Similarity	0.5714	NPC259134
Remote Similarity	0.5714	NPC177844
Remote Similarity	0.5714	NPC42793
Remote Similarity	0.5706	NPC314682
Remote Similarity	0.5705	NPC137096
Remote Similarity	0.5698	NPC319320
Remote Similarity	0.5698	NPC287757
Remote Similarity	0.5698	NPC80129
Remote Similarity	0.5698	NPC187022
Remote Similarity	0.5694	NPC82016
Remote Similarity	0.569	NPC22014
Remote Similarity	0.569	NPC186595
Remote Similarity	0.5689	NPC296085
Remote Similarity	0.5687	NPC470441
Remote Similarity	0.5686	NPC150026
Remote Similarity	0.5686	NPC188997
Remote Similarity	0.5685	NPC165646
Remote Similarity	0.5683	NPC107101
Remote Similarity	0.5682	NPC124433
Remote Similarity	0.5682	NPC293871
Remote Similarity	0.5679	NPC470470
Remote Similarity	0.5677	NPC124776
Remote Similarity	0.5674	NPC12987
Remote Similarity	0.5674	NPC474603

Drug Structure

NPD4101 OpenBabel08211704332D 26 28 0 0 1 0 0 0 0 0999 V2000 -4.4088 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9088 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4088 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -1.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9088 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -1.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4088 -1.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 -1.1235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 -0.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 1 1 6 0 0 0 16 21 1 1 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001382
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.13
ALogP	0.6843
MLogP	3.11
XLogP	5.194
HDA	1
HBD	1
Rotatable Bonds	9
TPSA	81.09
RO5 Violation	1