NPASS drugs

Drug Information

Drug ID:	NPD2062
Drug Name:	Tenatoprazole
Molecular Formula:	C16H18N4O3S
Canonical SMILES:	COc1ccc2c(n1)[nH]c(n2)S(=O)Cc1ncc(c(c1C)OC)C
Standard InCHI:	InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)
Standard InCHIKey:	ZBFDAUIVDSSISP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2062

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	731
0.1-0.2	10904
0.2-0.3	4632
0.3-0.4	10367
0.4-0.5	2370
0.5-0.6	1554
0.6-0.7	305
0.7-0.8	26
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	0.8253	NPC316756
Intermediate Similarity	0.7578	NPC471603
Intermediate Similarity	0.7521	NPC39092
Intermediate Similarity	0.7333	NPC167860
Intermediate Similarity	0.7333	NPC123976
Intermediate Similarity	0.7285	NPC232727
Intermediate Similarity	0.7285	NPC469308
Intermediate Similarity	0.7269	NPC150447
Intermediate Similarity	0.724	NPC176538
Intermediate Similarity	0.724	NPC19872
Intermediate Similarity	0.7229	NPC193267
Intermediate Similarity	0.7229	NPC213530
Intermediate Similarity	0.7161	NPC187145
Intermediate Similarity	0.7131	NPC314954
Intermediate Similarity	0.713	NPC206251
Intermediate Similarity	0.713	NPC74382
Intermediate Similarity	0.7106	NPC130570
Intermediate Similarity	0.7085	NPC121772
Intermediate Similarity	0.7074	NPC242923
Intermediate Similarity	0.7071	NPC160666
Intermediate Similarity	0.7064	NPC134079
Intermediate Similarity	0.7043	NPC26679
Intermediate Similarity	0.7042	NPC469554
Intermediate Similarity	0.7021	NPC310118
Intermediate Similarity	0.7018	NPC476465
Intermediate Similarity	0.7018	NPC224327
Intermediate Similarity	0.7	NPC476518
Remote Similarity	0.6991	NPC476138
Remote Similarity	0.6991	NPC245816
Remote Similarity	0.6987	NPC185782
Remote Similarity	0.6987	NPC315822
Remote Similarity	0.6971	NPC101543
Remote Similarity	0.6967	NPC121658
Remote Similarity	0.6967	NPC14651
Remote Similarity	0.696	NPC285558
Remote Similarity	0.6951	NPC267928
Remote Similarity	0.6941	NPC472289
Remote Similarity	0.6898	NPC161887
Remote Similarity	0.6898	NPC30540
Remote Similarity	0.6892	NPC84853
Remote Similarity	0.6889	NPC187558
Remote Similarity	0.6878	NPC60621
Remote Similarity	0.6875	NPC107160
Remote Similarity	0.6875	NPC110151
Remote Similarity	0.6864	NPC308906
Remote Similarity	0.6864	NPC250178
Remote Similarity	0.6854	NPC111624
Remote Similarity	0.6833	NPC153467
Remote Similarity	0.6833	NPC76748
Remote Similarity	0.6816	NPC307963
Remote Similarity	0.6815	NPC171393
Remote Similarity	0.6815	NPC295452
Remote Similarity	0.6809	NPC8022
Remote Similarity	0.6809	NPC470799
Remote Similarity	0.6802	NPC92111
Remote Similarity	0.6787	NPC296527
Remote Similarity	0.6784	NPC315957
Remote Similarity	0.6767	NPC174672
Remote Similarity	0.6766	NPC50511
Remote Similarity	0.6756	NPC13880
Remote Similarity	0.675	NPC122436
Remote Similarity	0.6749	NPC115595
Remote Similarity	0.6744	NPC317054
Remote Similarity	0.6743	NPC219963
Remote Similarity	0.6743	NPC266551
Remote Similarity	0.6738	NPC113369
Remote Similarity	0.6737	NPC170114
Remote Similarity	0.6723	NPC476287
Remote Similarity	0.6709	NPC208284
Remote Similarity	0.6705	NPC41982
Remote Similarity	0.6695	NPC470549
Remote Similarity	0.6695	NPC174758
Remote Similarity	0.668	NPC295228
Remote Similarity	0.6652	NPC287208
Remote Similarity	0.6652	NPC82548
Remote Similarity	0.6652	NPC20249
Remote Similarity	0.6627	NPC56271
Remote Similarity	0.6627	NPC101350
Remote Similarity	0.6623	NPC223427
Remote Similarity	0.6621	NPC222592
Remote Similarity	0.6621	NPC168486
Remote Similarity	0.6608	NPC251090
Remote Similarity	0.6606	NPC284678
Remote Similarity	0.6598	NPC17305
Remote Similarity	0.6596	NPC5145
Remote Similarity	0.6595	NPC475070
Remote Similarity	0.6588	NPC472067
Remote Similarity	0.6588	NPC472066
Remote Similarity	0.6588	NPC472031
Remote Similarity	0.6586	NPC235685
Remote Similarity	0.6585	NPC260434
Remote Similarity	0.6569	NPC304926
Remote Similarity	0.6569	NPC476041
Remote Similarity	0.6564	NPC63109
Remote Similarity	0.6557	NPC60006
Remote Similarity	0.6549	NPC324149
Remote Similarity	0.6535	NPC242209
Remote Similarity	0.6527	NPC274982
Remote Similarity	0.6525	NPC11464
Remote Similarity	0.6522	NPC18487
Remote Similarity	0.6518	NPC21461
Remote Similarity	0.6516	NPC245348
Remote Similarity	0.6515	NPC292958
Remote Similarity	0.6513	NPC469592
Remote Similarity	0.6513	NPC266931
Remote Similarity	0.6513	NPC471080
Remote Similarity	0.6494	NPC329793
Remote Similarity	0.6479	NPC25899
Remote Similarity	0.6475	NPC74619
Remote Similarity	0.6462	NPC53534
Remote Similarity	0.6459	NPC26543
Remote Similarity	0.6458	NPC148183
Remote Similarity	0.6458	NPC152768
Remote Similarity	0.6457	NPC84478
Remote Similarity	0.6453	NPC476581
Remote Similarity	0.6453	NPC16452
Remote Similarity	0.6453	NPC470500
Remote Similarity	0.6453	NPC36229
Remote Similarity	0.645	NPC476167
Remote Similarity	0.645	NPC287437
Remote Similarity	0.6449	NPC177404
Remote Similarity	0.6449	NPC470203
Remote Similarity	0.6447	NPC226202
Remote Similarity	0.6444	NPC282247
Remote Similarity	0.6441	NPC475910
Remote Similarity	0.6422	NPC329747
Remote Similarity	0.642	NPC63971
Remote Similarity	0.642	NPC91868
Remote Similarity	0.6413	NPC176127
Remote Similarity	0.6407	NPC192315
Remote Similarity	0.6405	NPC469594
Remote Similarity	0.6404	NPC478013
Remote Similarity	0.6402	NPC470204
Remote Similarity	0.6402	NPC316981
Remote Similarity	0.6402	NPC296482
Remote Similarity	0.6402	NPC53069
Remote Similarity	0.6402	NPC202768
Remote Similarity	0.6381	NPC472068
Remote Similarity	0.6379	NPC4071
Remote Similarity	0.6379	NPC476582
Remote Similarity	0.6379	NPC476578
Remote Similarity	0.6377	NPC152620
Remote Similarity	0.6372	NPC48192
Remote Similarity	0.6371	NPC66777
Remote Similarity	0.6371	NPC471762
Remote Similarity	0.6364	NPC12100
Remote Similarity	0.6364	NPC305984
Remote Similarity	0.6356	NPC323345
Remote Similarity	0.6356	NPC470164
Remote Similarity	0.6348	NPC280638
Remote Similarity	0.6341	NPC477633
Remote Similarity	0.634	NPC475774
Remote Similarity	0.6335	NPC141053
Remote Similarity	0.6335	NPC180504
Remote Similarity	0.6332	NPC133140
Remote Similarity	0.6332	NPC99666
Remote Similarity	0.6332	NPC195268
Remote Similarity	0.6331	NPC157931
Remote Similarity	0.6329	NPC313189
Remote Similarity	0.6328	NPC477806
Remote Similarity	0.6328	NPC477796
Remote Similarity	0.6328	NPC477795
Remote Similarity	0.6328	NPC477805
Remote Similarity	0.6326	NPC285635
Remote Similarity	0.6325	NPC31930
Remote Similarity	0.6314	NPC148889
Remote Similarity	0.6304	NPC106937
Remote Similarity	0.63	NPC46580
Remote Similarity	0.6292	NPC314056
Remote Similarity	0.629	NPC103687
Remote Similarity	0.629	NPC132631
Remote Similarity	0.6287	NPC472111
Remote Similarity	0.6283	NPC314002
Remote Similarity	0.6276	NPC469589
Remote Similarity	0.6275	NPC471614
Remote Similarity	0.6275	NPC477861
Remote Similarity	0.6269	NPC51854
Remote Similarity	0.6267	NPC48938
Remote Similarity	0.6266	NPC202605
Remote Similarity	0.6266	NPC96405
Remote Similarity	0.6266	NPC171409
Remote Similarity	0.6266	NPC112206
Remote Similarity	0.6265	NPC6215
Remote Similarity	0.6261	NPC224764
Remote Similarity	0.626	NPC473317
Remote Similarity	0.6256	NPC171171
Remote Similarity	0.625	NPC478012
Remote Similarity	0.625	NPC125597
Remote Similarity	0.625	NPC478011
Remote Similarity	0.625	NPC77101
Remote Similarity	0.6244	NPC26872
Remote Similarity	0.6239	NPC204717
Remote Similarity	0.6235	NPC280272
Remote Similarity	0.6234	NPC116555
Remote Similarity	0.6234	NPC198673
Remote Similarity	0.6233	NPC26850
Remote Similarity	0.6233	NPC96890
Remote Similarity	0.6231	NPC9729
Remote Similarity	0.6227	NPC164664
Remote Similarity	0.6227	NPC314176

Drug Structure

NPD2062 OpenBabel08211701392D 25 27 0 0 0 0 0 0 0 0999 V2000 6.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -4.2731 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 4.5878 -0.8090 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 5.0878 -1.6750 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 -0.9511 -1.3090 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 -2.6831 -0.3090 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 -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 3.5878 -0.8090 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 -1.8171 0.1910 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 -3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -3.4071 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 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013274
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	346.11
ALogP	0.2504
MLogP	2.34
XLogP	0.59
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	109.2
RO5 Violation	0