NPASS drugs

Drug Information

Drug ID:	NPD1327
Drug Name:	A-204176
Molecular Formula:	C14H17N3O2S
Canonical SMILES:	CS(=O)(=O)Nc1cccc2c1CCCC2c1cnc[nH]1
Standard InCHI:	InChI=1S/C14H17N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-8-15-9-16-14/h3-4,7-9,12,17H,2,5-6H2,1H3,(H,15,16)
Standard InCHIKey:	FTWWLMPVXHMPNP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1327

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	760
0.1-0.2	7872
0.2-0.3	15394
0.3-0.4	3573
0.4-0.5	1652
0.5-0.6	1185
0.6-0.7	388
0.7-0.8	65
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	0.8155	NPC300238
Intermediate Similarity	0.7791	NPC470204
Intermediate Similarity	0.7746	NPC470203
Intermediate Similarity	0.7738	NPC282531
Intermediate Similarity	0.7552	NPC469308
Intermediate Similarity	0.7486	NPC122141
Intermediate Similarity	0.7471	NPC114209
Intermediate Similarity	0.7471	NPC286427
Intermediate Similarity	0.7429	NPC206819
Intermediate Similarity	0.7429	NPC318065
Intermediate Similarity	0.7429	NPC56765
Intermediate Similarity	0.7429	NPC41257
Intermediate Similarity	0.7427	NPC321911
Intermediate Similarity	0.7412	NPC143872
Intermediate Similarity	0.7403	NPC317054
Intermediate Similarity	0.7368	NPC469811
Intermediate Similarity	0.7368	NPC201380
Intermediate Similarity	0.7368	NPC179787
Intermediate Similarity	0.731	NPC63545
Intermediate Similarity	0.7299	NPC325903
Intermediate Similarity	0.7267	NPC471957
Intermediate Similarity	0.7262	NPC73767
Intermediate Similarity	0.7251	NPC204141
Intermediate Similarity	0.7246	NPC84911
Intermediate Similarity	0.7238	NPC194411
Intermediate Similarity	0.7219	NPC469761
Intermediate Similarity	0.7219	NPC469767
Intermediate Similarity	0.7219	NPC469783
Intermediate Similarity	0.7219	NPC469779
Intermediate Similarity	0.7219	NPC469784
Intermediate Similarity	0.7219	NPC469768
Intermediate Similarity	0.7219	NPC469780
Intermediate Similarity	0.7214	NPC54981
Intermediate Similarity	0.7207	NPC90723
Intermediate Similarity	0.7204	NPC307191
Intermediate Similarity	0.72	NPC200214
Intermediate Similarity	0.7189	NPC265710
Intermediate Similarity	0.7186	NPC96102
Intermediate Similarity	0.7186	NPC261195
Intermediate Similarity	0.7186	NPC29886
Intermediate Similarity	0.7184	NPC53947
Intermediate Similarity	0.7176	NPC469766
Intermediate Similarity	0.7175	NPC236711
Intermediate Similarity	0.716	NPC110126
Intermediate Similarity	0.7151	NPC225018
Intermediate Similarity	0.7151	NPC16659
Intermediate Similarity	0.7151	NPC314372
Intermediate Similarity	0.7143	NPC105127
Intermediate Similarity	0.7135	NPC473380
Intermediate Similarity	0.7135	NPC240088
Intermediate Similarity	0.7135	NPC190296
Intermediate Similarity	0.7135	NPC68354
Intermediate Similarity	0.7127	NPC49217
Intermediate Similarity	0.712	NPC275305
Intermediate Similarity	0.712	NPC37423
Intermediate Similarity	0.7095	NPC215584
Intermediate Similarity	0.7095	NPC44773
Intermediate Similarity	0.7065	NPC71238
Intermediate Similarity	0.7065	NPC116555
Intermediate Similarity	0.7045	NPC470823
Intermediate Similarity	0.7045	NPC216713
Intermediate Similarity	0.7018	NPC279081
Intermediate Similarity	0.7017	NPC317105
Intermediate Similarity	0.7011	NPC288838
Intermediate Similarity	0.7005	NPC176199
Intermediate Similarity	0.7005	NPC215795
Remote Similarity	0.6989	NPC105818
Remote Similarity	0.6989	NPC24678
Remote Similarity	0.6982	NPC216159
Remote Similarity	0.6971	NPC470111
Remote Similarity	0.6966	NPC476297
Remote Similarity	0.6966	NPC476219
Remote Similarity	0.6954	NPC159856
Remote Similarity	0.6947	NPC108011
Remote Similarity	0.6946	NPC82295
Remote Similarity	0.6941	NPC125746
Remote Similarity	0.6936	NPC42483
Remote Similarity	0.6919	NPC230002
Remote Similarity	0.6919	NPC115611
Remote Similarity	0.691	NPC469760
Remote Similarity	0.691	NPC25008
Remote Similarity	0.691	NPC469786
Remote Similarity	0.691	NPC469765
Remote Similarity	0.691	NPC469763
Remote Similarity	0.691	NPC259644
Remote Similarity	0.691	NPC73952
Remote Similarity	0.6902	NPC201700
Remote Similarity	0.6898	NPC474958
Remote Similarity	0.6898	NPC280852
Remote Similarity	0.6893	NPC282247
Remote Similarity	0.6893	NPC33421
Remote Similarity	0.6889	NPC216643
Remote Similarity	0.6885	NPC17751
Remote Similarity	0.6885	NPC280864
Remote Similarity	0.6882	NPC325252
Remote Similarity	0.6875	NPC267811
Remote Similarity	0.6872	NPC212376
Remote Similarity	0.6872	NPC75540
Remote Similarity	0.6872	NPC80597
Remote Similarity	0.6872	NPC70922
Remote Similarity	0.6872	NPC211572
Remote Similarity	0.6851	NPC92796
Remote Similarity	0.6851	NPC135141
Remote Similarity	0.6848	NPC49954
Remote Similarity	0.6848	NPC474561
Remote Similarity	0.6833	NPC51054
Remote Similarity	0.6828	NPC82331
Remote Similarity	0.6824	NPC198988
Remote Similarity	0.6796	NPC469762
Remote Similarity	0.6793	NPC274229
Remote Similarity	0.6784	NPC218268
Remote Similarity	0.6776	NPC282231
Remote Similarity	0.6772	NPC248454
Remote Similarity	0.676	NPC470233
Remote Similarity	0.6757	NPC160105
Remote Similarity	0.674	NPC469785
Remote Similarity	0.6739	NPC311276
Remote Similarity	0.6739	NPC247987
Remote Similarity	0.6737	NPC213468
Remote Similarity	0.6722	NPC141926
Remote Similarity	0.6721	NPC279918
Remote Similarity	0.672	NPC63751
Remote Similarity	0.6703	NPC469897
Remote Similarity	0.6686	NPC475428
Remote Similarity	0.6686	NPC22079
Remote Similarity	0.6685	NPC34844
Remote Similarity	0.6685	NPC477134
Remote Similarity	0.6684	NPC151939
Remote Similarity	0.6684	NPC95783
Remote Similarity	0.6684	NPC97343
Remote Similarity	0.6682	NPC69843
Remote Similarity	0.6667	NPC474180
Remote Similarity	0.6667	NPC188821
Remote Similarity	0.6667	NPC88097
Remote Similarity	0.6649	NPC40779
Remote Similarity	0.6649	NPC11126
Remote Similarity	0.6649	NPC194640
Remote Similarity	0.6647	NPC475450
Remote Similarity	0.6632	NPC163055
Remote Similarity	0.6632	NPC315715
Remote Similarity	0.6629	NPC59084
Remote Similarity	0.6627	NPC473587
Remote Similarity	0.6616	NPC304187
Remote Similarity	0.6616	NPC477166
Remote Similarity	0.6616	NPC477167
Remote Similarity	0.6616	NPC473342
Remote Similarity	0.6615	NPC94752
Remote Similarity	0.6615	NPC300688
Remote Similarity	0.6614	NPC314557
Remote Similarity	0.6614	NPC314603
Remote Similarity	0.6609	NPC169433
Remote Similarity	0.6603	NPC471603
Remote Similarity	0.6598	NPC228835
Remote Similarity	0.6591	NPC473868
Remote Similarity	0.6591	NPC63157
Remote Similarity	0.6588	NPC282398
Remote Similarity	0.658	NPC191415
Remote Similarity	0.6579	NPC280297
Remote Similarity	0.6579	NPC293216
Remote Similarity	0.6578	NPC54988
Remote Similarity	0.6575	NPC469975
Remote Similarity	0.6573	NPC470440
Remote Similarity	0.6573	NPC285731
Remote Similarity	0.6571	NPC312092
Remote Similarity	0.6568	NPC473762
Remote Similarity	0.6561	NPC470498
Remote Similarity	0.6552	NPC150259
Remote Similarity	0.655	NPC179365
Remote Similarity	0.6548	NPC250361
Remote Similarity	0.6546	NPC471609
Remote Similarity	0.6541	NPC131718
Remote Similarity	0.6535	NPC474389
Remote Similarity	0.6534	NPC284635
Remote Similarity	0.6534	NPC2949
Remote Similarity	0.6526	NPC477611
Remote Similarity	0.6526	NPC313791
Remote Similarity	0.6513	NPC284678
Remote Similarity	0.651	NPC477119
Remote Similarity	0.651	NPC59269
Remote Similarity	0.6508	NPC91895
Remote Similarity	0.6505	NPC473376
Remote Similarity	0.6503	NPC120070
Remote Similarity	0.65	NPC21605
Remote Similarity	0.6486	NPC474880
Remote Similarity	0.6486	NPC221786
Remote Similarity	0.6486	NPC475990
Remote Similarity	0.6486	NPC474791
Remote Similarity	0.6486	NPC230869
Remote Similarity	0.6485	NPC229332
Remote Similarity	0.6484	NPC156003
Remote Similarity	0.648	NPC163421
Remote Similarity	0.648	NPC188387
Remote Similarity	0.6479	NPC238945
Remote Similarity	0.6471	NPC478182
Remote Similarity	0.6471	NPC478184
Remote Similarity	0.6471	NPC267078
Remote Similarity	0.6471	NPC935
Remote Similarity	0.6468	NPC294693
Remote Similarity	0.6467	NPC184476
Remote Similarity	0.6462	NPC48938

Drug Structure

NPD1327 OpenBabel08211700192D 22 24 0 0 1 0 0 0 0 0999 V2000 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8364 4.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 3.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 3.5116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 3.1151 3.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007016
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	291.10
ALogP	-1.2589
MLogP	2.34
XLogP	2.401
HDA	5
HBD	2
Rotatable Bonds	4
TPSA	83.23
RO5 Violation	0