NPASS drugs

Drug Information

Drug ID:	NPD3846
Drug Name:
Molecular Formula:	C20H19NO3S
Canonical SMILES:	O=C1N=C(C(S1)Cc1ccc2c(c1)CCC(O2)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)
Standard InCHIKey:	MVDXXGIBARMXSA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3846

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	130
0.1-0.2	1121
0.2-0.3	3199
0.3-0.4	9868
0.4-0.5	3481
0.5-0.6	8488
0.6-0.7	4451
0.7-0.8	152
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	0.7591	NPC263835
Intermediate Similarity	0.7571	NPC86502
Intermediate Similarity	0.7571	NPC106914
Intermediate Similarity	0.7571	NPC134195
Intermediate Similarity	0.7571	NPC197351
Intermediate Similarity	0.7571	NPC246648
Intermediate Similarity	0.7554	NPC150026
Intermediate Similarity	0.7518	NPC17809
Intermediate Similarity	0.7518	NPC285040
Intermediate Similarity	0.7518	NPC102540
Intermediate Similarity	0.7518	NPC103420
Intermediate Similarity	0.7518	NPC256369
Intermediate Similarity	0.7518	NPC188022
Intermediate Similarity	0.7465	NPC276212
Intermediate Similarity	0.7462	NPC326801
Intermediate Similarity	0.7429	NPC36016
Intermediate Similarity	0.7429	NPC100099
Intermediate Similarity	0.7413	NPC149796
Intermediate Similarity	0.7394	NPC81641
Intermediate Similarity	0.7391	NPC43275
Intermediate Similarity	0.7385	NPC475269
Intermediate Similarity	0.7376	NPC38761
Intermediate Similarity	0.7376	NPC76465
Intermediate Similarity	0.7361	NPC274717
Intermediate Similarity	0.7357	NPC54972
Intermediate Similarity	0.7338	NPC258979
Intermediate Similarity	0.7338	NPC93398
Intermediate Similarity	0.7338	NPC8283
Intermediate Similarity	0.7333	NPC35344
Intermediate Similarity	0.7333	NPC141003
Intermediate Similarity	0.7329	NPC129784
Intermediate Similarity	0.7329	NPC228369
Intermediate Similarity	0.7329	NPC17343
Intermediate Similarity	0.7329	NPC150011
Intermediate Similarity	0.7329	NPC196765
Intermediate Similarity	0.7329	NPC476166
Intermediate Similarity	0.7329	NPC164574
Intermediate Similarity	0.7329	NPC118114
Intermediate Similarity	0.7329	NPC129106
Intermediate Similarity	0.7329	NPC12875
Intermediate Similarity	0.7329	NPC300875
Intermediate Similarity	0.7329	NPC268917
Intermediate Similarity	0.7329	NPC280653
Intermediate Similarity	0.7329	NPC207892
Intermediate Similarity	0.7329	NPC206224
Intermediate Similarity	0.7329	NPC236014
Intermediate Similarity	0.7324	NPC62101
Intermediate Similarity	0.7324	NPC95733
Intermediate Similarity	0.7293	NPC474272
Intermediate Similarity	0.7279	NPC13005
Intermediate Similarity	0.7279	NPC169766
Intermediate Similarity	0.7273	NPC29477
Intermediate Similarity	0.7266	NPC172253
Intermediate Similarity	0.7266	NPC59561
Intermediate Similarity	0.726	NPC470225
Intermediate Similarity	0.726	NPC27187
Intermediate Similarity	0.7254	NPC211218
Intermediate Similarity	0.7252	NPC470393
Intermediate Similarity	0.7241	NPC53986
Intermediate Similarity	0.7241	NPC38664
Intermediate Similarity	0.7233	NPC150670
Intermediate Similarity	0.723	NPC85435
Intermediate Similarity	0.7226	NPC303370
Intermediate Similarity	0.7211	NPC271945
Intermediate Similarity	0.7211	NPC471953
Intermediate Similarity	0.7211	NPC103799
Intermediate Similarity	0.7211	NPC181497
Intermediate Similarity	0.72	NPC321285
Intermediate Similarity	0.7197	NPC113457
Intermediate Similarity	0.7192	NPC93962
Intermediate Similarity	0.7185	NPC166837
Intermediate Similarity	0.7183	NPC471315
Intermediate Similarity	0.7183	NPC471314
Intermediate Similarity	0.7181	NPC198154
Intermediate Similarity	0.7181	NPC117048
Intermediate Similarity	0.7181	NPC225696
Intermediate Similarity	0.7181	NPC223008
Intermediate Similarity	0.7181	NPC124085
Intermediate Similarity	0.7181	NPC296915
Intermediate Similarity	0.7181	NPC115335
Intermediate Similarity	0.7181	NPC97834
Intermediate Similarity	0.7176	NPC38079
Intermediate Similarity	0.7176	NPC108875
Intermediate Similarity	0.7163	NPC131868
Intermediate Similarity	0.7153	NPC161696
Intermediate Similarity	0.7143	NPC295259
Intermediate Similarity	0.7123	NPC47283
Intermediate Similarity	0.7123	NPC87224
Intermediate Similarity	0.7123	NPC222572
Intermediate Similarity	0.7123	NPC39064
Intermediate Similarity	0.7113	NPC193364
Intermediate Similarity	0.7113	NPC251259
Intermediate Similarity	0.7105	NPC189724
Intermediate Similarity	0.7105	NPC212850
Intermediate Similarity	0.7105	NPC83289
Intermediate Similarity	0.7103	NPC283049
Intermediate Similarity	0.7103	NPC50315
Intermediate Similarity	0.7103	NPC262573
Intermediate Similarity	0.7103	NPC471215
Intermediate Similarity	0.7103	NPC230479
Intermediate Similarity	0.7103	NPC26879
Intermediate Similarity	0.7097	NPC313414
Intermediate Similarity	0.7095	NPC162801
Intermediate Similarity	0.7095	NPC118683
Intermediate Similarity	0.7095	NPC68205
Intermediate Similarity	0.7095	NPC293203
Intermediate Similarity	0.7095	NPC244888
Intermediate Similarity	0.7095	NPC211413
Intermediate Similarity	0.7095	NPC164804
Intermediate Similarity	0.7092	NPC232295
Intermediate Similarity	0.7092	NPC112823
Intermediate Similarity	0.7086	NPC18189
Intermediate Similarity	0.7086	NPC3049
Intermediate Similarity	0.7086	NPC262585
Intermediate Similarity	0.7086	NPC20829
Intermediate Similarity	0.7083	NPC256015
Intermediate Similarity	0.7083	NPC294156
Intermediate Similarity	0.7075	NPC134360
Intermediate Similarity	0.7071	NPC74821
Intermediate Similarity	0.7071	NPC131118
Intermediate Similarity	0.7067	NPC473107
Intermediate Similarity	0.7063	NPC152946
Intermediate Similarity	0.7055	NPC471394
Intermediate Similarity	0.7055	NPC293164
Intermediate Similarity	0.7055	NPC473993
Intermediate Similarity	0.7047	NPC230219
Intermediate Similarity	0.7047	NPC105541
Intermediate Similarity	0.7042	NPC86966
Intermediate Similarity	0.7039	NPC474687
Intermediate Similarity	0.7037	NPC306045
Intermediate Similarity	0.7037	NPC265211
Intermediate Similarity	0.7034	NPC207179
Intermediate Similarity	0.7034	NPC133407
Intermediate Similarity	0.7034	NPC28476
Intermediate Similarity	0.7034	NPC278552
Intermediate Similarity	0.7034	NPC167571
Intermediate Similarity	0.7032	NPC247298
Intermediate Similarity	0.7021	NPC32152
Intermediate Similarity	0.702	NPC473413
Intermediate Similarity	0.702	NPC125579
Intermediate Similarity	0.702	NPC79957
Intermediate Similarity	0.7019	NPC87363
Intermediate Similarity	0.7007	NPC153795
Intermediate Similarity	0.7007	NPC290353
Intermediate Similarity	0.7007	NPC42911
Intermediate Similarity	0.7007	NPC219923
Intermediate Similarity	0.7	NPC215037
Intermediate Similarity	0.7	NPC263754
Intermediate Similarity	0.7	NPC26394
Intermediate Similarity	0.7	NPC92805
Intermediate Similarity	0.7	NPC77196
Intermediate Similarity	0.7	NPC183154
Remote Similarity	0.6994	NPC22014
Remote Similarity	0.6994	NPC67080
Remote Similarity	0.6993	NPC290451
Remote Similarity	0.6993	NPC475836
Remote Similarity	0.6993	NPC127389
Remote Similarity	0.6987	NPC189908
Remote Similarity	0.698	NPC470392
Remote Similarity	0.6978	NPC51345
Remote Similarity	0.6978	NPC296526
Remote Similarity	0.6974	NPC471522
Remote Similarity	0.6972	NPC474131
Remote Similarity	0.697	NPC192596
Remote Similarity	0.6966	NPC61685
Remote Similarity	0.6966	NPC159132
Remote Similarity	0.6966	NPC89630
Remote Similarity	0.6963	NPC75440
Remote Similarity	0.6963	NPC201959
Remote Similarity	0.6957	NPC90903
Remote Similarity	0.6954	NPC184269
Remote Similarity	0.6954	NPC49603
Remote Similarity	0.6954	NPC193026
Remote Similarity	0.6954	NPC187616
Remote Similarity	0.695	NPC283616
Remote Similarity	0.6944	NPC46586
Remote Similarity	0.6944	NPC204535
Remote Similarity	0.6943	NPC245974
Remote Similarity	0.694	NPC135464
Remote Similarity	0.694	NPC92623
Remote Similarity	0.6939	NPC98745
Remote Similarity	0.6939	NPC186889
Remote Similarity	0.6934	NPC266932
Remote Similarity	0.6929	NPC54507
Remote Similarity	0.6929	NPC229147
Remote Similarity	0.6929	NPC85292
Remote Similarity	0.6929	NPC69539
Remote Similarity	0.6928	NPC470307
Remote Similarity	0.6928	NPC470308
Remote Similarity	0.6923	NPC83279
Remote Similarity	0.6923	NPC324702
Remote Similarity	0.6923	NPC129176
Remote Similarity	0.6923	NPC95755
Remote Similarity	0.6918	NPC76119
Remote Similarity	0.6918	NPC4286
Remote Similarity	0.6913	NPC32463
Remote Similarity	0.6913	NPC249425
Remote Similarity	0.6913	NPC114102
Remote Similarity	0.6913	NPC196193
Remote Similarity	0.6903	NPC5155

Drug Structure

NPD3846 OpenBabel08211704332D 26 29 0 0 1 0 0 0 0 0999 V2000 6.1667 3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 0.0055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 0.5055 0.0000 O 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 -0.2738 -3.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 15 17 2 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016258
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.11
ALogP	-0.2047
MLogP	3.11
XLogP	5.93
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	84.19
RO5 Violation	1