NPASS drugs

Drug Information

Drug ID:	NPD1258
Drug Name:	WY-47766
Molecular Formula:	C14H13N3O2S
Canonical SMILES:	COc1cccc(c1)CS(=O)c1nc2c([nH]1)ccnc2
Standard InCHI:	InChI=1S/C14H13N3O2S/c1-19-11-4-2-3-10(7-11)9-20(18)14-16-12-5-6-15-8-13(12)17-14/h2-8H,9H2,1H3,(H,16,17)
Standard InCHIKey:	SWPJMIZLPONDGF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1258

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	623
0.1-0.2	9819
0.2-0.3	3888
0.3-0.4	11910
0.4-0.5	2593
0.5-0.6	1565
0.6-0.7	444
0.7-0.8	47
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	0.8194	NPC316756
Intermediate Similarity	0.7759	NPC39092
Intermediate Similarity	0.7736	NPC176538
Intermediate Similarity	0.7546	NPC476138
Intermediate Similarity	0.7546	NPC245816
Intermediate Similarity	0.7535	NPC232727
Intermediate Similarity	0.7488	NPC19872
Intermediate Similarity	0.7432	NPC471603
Intermediate Similarity	0.7407	NPC121772
Intermediate Similarity	0.7404	NPC30540
Intermediate Similarity	0.7297	NPC185782
Intermediate Similarity	0.7273	NPC153467
Intermediate Similarity	0.7265	NPC167860
Intermediate Similarity	0.7265	NPC123976
Intermediate Similarity	0.7264	NPC296527
Intermediate Similarity	0.7261	NPC130570
Intermediate Similarity	0.7252	NPC476465
Intermediate Similarity	0.7244	NPC476287
Intermediate Similarity	0.723	NPC76748
Intermediate Similarity	0.7209	NPC307963
Intermediate Similarity	0.7206	NPC150447
Intermediate Similarity	0.72	NPC26679
Intermediate Similarity	0.7196	NPC92111
Intermediate Similarity	0.7136	NPC469308
Intermediate Similarity	0.7111	NPC113369
Intermediate Similarity	0.711	NPC267928
Intermediate Similarity	0.7108	NPC41982
Intermediate Similarity	0.7105	NPC470799
Intermediate Similarity	0.7105	NPC8022
Intermediate Similarity	0.7095	NPC295452
Intermediate Similarity	0.7095	NPC171393
Intermediate Similarity	0.7087	NPC213530
Intermediate Similarity	0.7087	NPC193267
Intermediate Similarity	0.7075	NPC284678
Intermediate Similarity	0.7064	NPC251090
Intermediate Similarity	0.7056	NPC206251
Intermediate Similarity	0.7056	NPC74382
Intermediate Similarity	0.704	NPC285558
Intermediate Similarity	0.7026	NPC310118
Intermediate Similarity	0.7026	NPC60621
Intermediate Similarity	0.7023	NPC472289
Intermediate Similarity	0.7022	NPC82548
Intermediate Similarity	0.7021	NPC187145
Intermediate Similarity	0.7014	NPC315957
Intermediate Similarity	0.7013	NPC292958
Intermediate Similarity	0.7013	NPC308906
Intermediate Similarity	0.7004	NPC242923
Intermediate Similarity	0.7004	NPC208284
Remote Similarity	0.6968	NPC476167
Remote Similarity	0.6966	NPC122436
Remote Similarity	0.6964	NPC475070
Remote Similarity	0.6944	NPC224327
Remote Similarity	0.6936	NPC245348
Remote Similarity	0.6933	NPC160666
Remote Similarity	0.6927	NPC324149
Remote Similarity	0.6923	NPC192315
Remote Similarity	0.6923	NPC476518
Remote Similarity	0.692	NPC223427
Remote Similarity	0.6912	NPC134079
Remote Similarity	0.6907	NPC60006
Remote Similarity	0.6904	NPC101543
Remote Similarity	0.6904	NPC469554
Remote Similarity	0.6895	NPC84853
Remote Similarity	0.6892	NPC287437
Remote Similarity	0.689	NPC121658
Remote Similarity	0.689	NPC14651
Remote Similarity	0.6878	NPC110151
Remote Similarity	0.6869	NPC176127
Remote Similarity	0.6854	NPC168486
Remote Similarity	0.6854	NPC222592
Remote Similarity	0.6849	NPC314954
Remote Similarity	0.6842	NPC174758
Remote Similarity	0.6833	NPC13880
Remote Similarity	0.6822	NPC161887
Remote Similarity	0.682	NPC115595
Remote Similarity	0.6818	NPC295228
Remote Similarity	0.6814	NPC470500
Remote Similarity	0.6812	NPC5145
Remote Similarity	0.6798	NPC287208
Remote Similarity	0.6797	NPC266931
Remote Similarity	0.6792	NPC260434
Remote Similarity	0.6784	NPC323345
Remote Similarity	0.6784	NPC470164
Remote Similarity	0.6777	NPC111624
Remote Similarity	0.6769	NPC174672
Remote Similarity	0.6741	NPC187558
Remote Similarity	0.6737	NPC17305
Remote Similarity	0.6732	NPC74619
Remote Similarity	0.6728	NPC314002
Remote Similarity	0.672	NPC472066
Remote Similarity	0.672	NPC472031
Remote Similarity	0.672	NPC472067
Remote Similarity	0.6713	NPC48938
Remote Similarity	0.6711	NPC329793
Remote Similarity	0.6707	NPC472068
Remote Similarity	0.6683	NPC177404
Remote Similarity	0.6682	NPC84478
Remote Similarity	0.6682	NPC164664
Remote Similarity	0.6682	NPC204717
Remote Similarity	0.6667	NPC170114
Remote Similarity	0.6667	NPC157931
Remote Similarity	0.6667	NPC219963
Remote Similarity	0.6667	NPC257851
Remote Similarity	0.6667	NPC274982
Remote Similarity	0.6667	NPC317054
Remote Similarity	0.6667	NPC266551
Remote Similarity	0.6653	NPC235685
Remote Similarity	0.6653	NPC250178
Remote Similarity	0.6652	NPC282247
Remote Similarity	0.665	NPC282531
Remote Similarity	0.6639	NPC315822
Remote Similarity	0.6639	NPC24802
Remote Similarity	0.6636	NPC220765
Remote Similarity	0.6635	NPC470204
Remote Similarity	0.6627	NPC56271
Remote Similarity	0.6627	NPC63109
Remote Similarity	0.6626	NPC101350
Remote Similarity	0.6624	NPC470549
Remote Similarity	0.6623	NPC475774
Remote Similarity	0.6622	NPC99666
Remote Similarity	0.6621	NPC171171
Remote Similarity	0.6609	NPC316981
Remote Similarity	0.6605	NPC184964
Remote Similarity	0.6603	NPC470203
Remote Similarity	0.6593	NPC18487
Remote Similarity	0.6592	NPC198673
Remote Similarity	0.6586	NPC477806
Remote Similarity	0.6586	NPC477796
Remote Similarity	0.6586	NPC477805
Remote Similarity	0.6586	NPC477795
Remote Similarity	0.6578	NPC77555
Remote Similarity	0.6575	NPC20249
Remote Similarity	0.6568	NPC304926
Remote Similarity	0.6568	NPC12100
Remote Similarity	0.6568	NPC476041
Remote Similarity	0.6564	NPC234197
Remote Similarity	0.6564	NPC329747
Remote Similarity	0.6561	NPC242928
Remote Similarity	0.6558	NPC224764
Remote Similarity	0.6553	NPC50511
Remote Similarity	0.6547	NPC195268
Remote Similarity	0.6547	NPC133140
Remote Similarity	0.6533	NPC194967
Remote Similarity	0.6533	NPC242209
Remote Similarity	0.6531	NPC180504
Remote Similarity	0.6527	NPC478013
Remote Similarity	0.6524	NPC471304
Remote Similarity	0.6522	NPC26543
Remote Similarity	0.6514	NPC144114
Remote Similarity	0.6511	NPC162530
Remote Similarity	0.6509	NPC266249
Remote Similarity	0.6509	NPC116555
Remote Similarity	0.6502	NPC471762
Remote Similarity	0.6498	NPC42979
Remote Similarity	0.6491	NPC477019
Remote Similarity	0.6489	NPC131017
Remote Similarity	0.6485	NPC323969
Remote Similarity	0.6479	NPC278874
Remote Similarity	0.6476	NPC239954
Remote Similarity	0.6476	NPC122141
Remote Similarity	0.6476	NPC168911
Remote Similarity	0.6468	NPC94157
Remote Similarity	0.6465	NPC314557
Remote Similarity	0.6453	NPC11464
Remote Similarity	0.6453	NPC123839
Remote Similarity	0.6447	NPC4071
Remote Similarity	0.6447	NPC476582
Remote Similarity	0.6447	NPC476578
Remote Similarity	0.6445	NPC224632
Remote Similarity	0.6441	NPC46580
Remote Similarity	0.644	NPC148889
Remote Similarity	0.6439	NPC201380
Remote Similarity	0.6439	NPC179787
Remote Similarity	0.6439	NPC114209
Remote Similarity	0.6438	NPC475910
Remote Similarity	0.6438	NPC474798
Remote Similarity	0.6437	NPC182222
Remote Similarity	0.6435	NPC211813
Remote Similarity	0.6434	NPC66777
Remote Similarity	0.6429	NPC300238
Remote Similarity	0.6419	NPC476688
Remote Similarity	0.6419	NPC476686
Remote Similarity	0.6419	NPC105758
Remote Similarity	0.6417	NPC91868
Remote Similarity	0.6417	NPC63971
Remote Similarity	0.6416	NPC280638
Remote Similarity	0.6415	NPC118511
Remote Similarity	0.6413	NPC230805
Remote Similarity	0.6412	NPC314056
Remote Similarity	0.6408	NPC321911
Remote Similarity	0.6406	NPC315715
Remote Similarity	0.6398	NPC25899
Remote Similarity	0.6398	NPC118940
Remote Similarity	0.6397	NPC477633
Remote Similarity	0.6395	NPC313189
Remote Similarity	0.6395	NPC53534
Remote Similarity	0.6394	NPC26872
Remote Similarity	0.6393	NPC6215
Remote Similarity	0.639	NPC473317
Remote Similarity	0.639	NPC63545

Drug Structure

NPD1258 OpenBabel08211700192D 21 23 0 0 0 0 0 0 0 0999 V2000 6.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 15 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005337
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	287.07
ALogP	-0.9818
MLogP	2.34
XLogP	0.821
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	87.08
RO5 Violation	0