NPASS drugs

Drug Information

Drug ID:	NPD2848
Drug Name:	TY-11345
Molecular Formula:	C18H18N3O2S
Canonical SMILES:	COc1ccnc2c1CCCCC2S(=O)c1[n-]c2c(n1)cccc2
Standard InCHI:	InChI=1S/C18H18N3O2S/c1-23-15-10-11-19-17-12(15)6-2-5-9-16(17)24(22)18-20-13-7-3-4-8-14(13)21-18/h3-4,7-8,10-11,16H,2,5-6,9H2,1H3/q-1
Standard InCHIKey:	BZPZSKARQCZOER-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2848

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	527
0.1-0.2	5509
0.2-0.3	8017
0.3-0.4	12265
0.4-0.5	2802
0.5-0.6	1579
0.6-0.7	186
0.7-0.8	5
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	0.7328	NPC316756
Intermediate Similarity	0.7123	NPC242923
Intermediate Similarity	0.7101	NPC74382
Intermediate Similarity	0.7101	NPC206251
Intermediate Similarity	0.7009	NPC30540
Remote Similarity	0.6986	NPC224327
Remote Similarity	0.6976	NPC222592
Remote Similarity	0.6976	NPC168486
Remote Similarity	0.6965	NPC476518
Remote Similarity	0.6931	NPC121658
Remote Similarity	0.6931	NPC14651
Remote Similarity	0.6916	NPC267928
Remote Similarity	0.6903	NPC308906
Remote Similarity	0.6814	NPC111624
Remote Similarity	0.68	NPC177404
Remote Similarity	0.6778	NPC39092
Remote Similarity	0.6757	NPC287208
Remote Similarity	0.6743	NPC19872
Remote Similarity	0.6743	NPC315957
Remote Similarity	0.6726	NPC174758
Remote Similarity	0.6726	NPC174672
Remote Similarity	0.6714	NPC134079
Remote Similarity	0.6712	NPC232727
Remote Similarity	0.6699	NPC161887
Remote Similarity	0.6699	NPC219963
Remote Similarity	0.6699	NPC266551
Remote Similarity	0.6698	NPC84853
Remote Similarity	0.6695	NPC187145
Remote Similarity	0.6667	NPC121772
Remote Similarity	0.6607	NPC82548
Remote Similarity	0.6604	NPC20249
Remote Similarity	0.6591	NPC176538
Remote Similarity	0.659	NPC280638
Remote Similarity	0.6589	NPC472289
Remote Similarity	0.6583	NPC26872
Remote Similarity	0.6564	NPC471603
Remote Similarity	0.655	NPC274982
Remote Similarity	0.6549	NPC167860
Remote Similarity	0.6549	NPC123976
Remote Similarity	0.6547	NPC285558
Remote Similarity	0.6533	NPC476465
Remote Similarity	0.6502	NPC245816
Remote Similarity	0.6502	NPC476138
Remote Similarity	0.6491	NPC26679
Remote Similarity	0.6486	NPC469308
Remote Similarity	0.6485	NPC26850
Remote Similarity	0.6481	NPC76748
Remote Similarity	0.6471	NPC187558
Remote Similarity	0.6468	NPC307963
Remote Similarity	0.6452	NPC92111
Remote Similarity	0.645	NPC12100
Remote Similarity	0.6435	NPC296527
Remote Similarity	0.6432	NPC185782
Remote Similarity	0.6422	NPC25899
Remote Similarity	0.641	NPC310118
Remote Similarity	0.6409	NPC13880
Remote Similarity	0.6404	NPC113369
Remote Similarity	0.6395	NPC213530
Remote Similarity	0.6395	NPC193267
Remote Similarity	0.6394	NPC164664
Remote Similarity	0.6393	NPC198673
Remote Similarity	0.6393	NPC226202
Remote Similarity	0.6387	NPC315822
Remote Similarity	0.6371	NPC153467
Remote Similarity	0.6356	NPC475774
Remote Similarity	0.6351	NPC168911
Remote Similarity	0.6347	NPC195268
Remote Similarity	0.6347	NPC133140
Remote Similarity	0.6345	NPC472031
Remote Similarity	0.6345	NPC472067
Remote Similarity	0.6345	NPC472066
Remote Similarity	0.6333	NPC160666
Remote Similarity	0.6327	NPC36229
Remote Similarity	0.6327	NPC16452
Remote Similarity	0.6327	NPC476581
Remote Similarity	0.6326	NPC84478
Remote Similarity	0.6323	NPC18487
Remote Similarity	0.6311	NPC48192
Remote Similarity	0.6311	NPC295898
Remote Similarity	0.6308	NPC477891
Remote Similarity	0.6281	NPC141053
Remote Similarity	0.6278	NPC239954
Remote Similarity	0.6276	NPC110151
Remote Similarity	0.6275	NPC477795
Remote Similarity	0.6275	NPC477805
Remote Similarity	0.6275	NPC477796
Remote Similarity	0.6275	NPC477806
Remote Similarity	0.6271	NPC60621
Remote Similarity	0.6271	NPC17305
Remote Similarity	0.6266	NPC470799
Remote Similarity	0.6266	NPC8022
Remote Similarity	0.6265	NPC472068
Remote Similarity	0.6261	NPC251090
Remote Similarity	0.6256	NPC264166
Remote Similarity	0.6256	NPC274291
Remote Similarity	0.6256	NPC118832
Remote Similarity	0.6256	NPC165349
Remote Similarity	0.6256	NPC47059
Remote Similarity	0.6256	NPC329708
Remote Similarity	0.6255	NPC17565
Remote Similarity	0.625	NPC4071
Remote Similarity	0.625	NPC476582
Remote Similarity	0.625	NPC314954
Remote Similarity	0.625	NPC476578
Remote Similarity	0.625	NPC287437
Remote Similarity	0.625	NPC476287
Remote Similarity	0.6233	NPC144114
Remote Similarity	0.6226	NPC317054
Remote Similarity	0.6218	NPC122436
Remote Similarity	0.6209	NPC476688
Remote Similarity	0.6209	NPC476686
Remote Similarity	0.6209	NPC105758
Remote Similarity	0.6207	NPC296482
Remote Similarity	0.6207	NPC202768
Remote Similarity	0.6207	NPC53069
Remote Similarity	0.6204	NPC176127
Remote Similarity	0.6197	NPC170114
Remote Similarity	0.6195	NPC31930
Remote Similarity	0.619	NPC278874
Remote Similarity	0.6188	NPC242209
Remote Similarity	0.6184	NPC285635
Remote Similarity	0.6175	NPC284678
Remote Similarity	0.6174	NPC477634
Remote Similarity	0.6173	NPC469554
Remote Similarity	0.6173	NPC101543
Remote Similarity	0.6172	NPC150447
Remote Similarity	0.6168	NPC248454
Remote Similarity	0.6168	NPC283152
Remote Similarity	0.6157	NPC470164
Remote Similarity	0.6157	NPC118776
Remote Similarity	0.6157	NPC323345
Remote Similarity	0.6154	NPC224632
Remote Similarity	0.6154	NPC471614
Remote Similarity	0.6154	NPC470549
Remote Similarity	0.6151	NPC65277
Remote Similarity	0.615	NPC312872
Remote Similarity	0.615	NPC234197
Remote Similarity	0.615	NPC477019
Remote Similarity	0.6148	NPC41982
Remote Similarity	0.614	NPC53144
Remote Similarity	0.614	NPC200836
Remote Similarity	0.6137	NPC202605
Remote Similarity	0.6137	NPC112206
Remote Similarity	0.6136	NPC32771
Remote Similarity	0.613	NPC313189
Remote Similarity	0.6129	NPC163055
Remote Similarity	0.6126	NPC324149
Remote Similarity	0.6121	NPC11464
Remote Similarity	0.6119	NPC204385
Remote Similarity	0.6111	NPC266931
Remote Similarity	0.6107	NPC478013
Remote Similarity	0.6104	NPC171393
Remote Similarity	0.6104	NPC295452
Remote Similarity	0.6103	NPC208060
Remote Similarity	0.6099	NPC289786
Remote Similarity	0.6095	NPC471178
Remote Similarity	0.6094	NPC208284
Remote Similarity	0.6091	NPC115595
Remote Similarity	0.6089	NPC224928
Remote Similarity	0.6087	NPC472111
Remote Similarity	0.6085	NPC91895
Remote Similarity	0.6083	NPC470474
Remote Similarity	0.6083	NPC130570
Remote Similarity	0.6079	NPC329747
Remote Similarity	0.6078	NPC469589
Remote Similarity	0.6077	NPC471177
Remote Similarity	0.6077	NPC124542
Remote Similarity	0.6077	NPC59779
Remote Similarity	0.6068	NPC264176
Remote Similarity	0.6068	NPC316981
Remote Similarity	0.6068	NPC171409
Remote Similarity	0.6068	NPC96405
Remote Similarity	0.6066	NPC108469
Remote Similarity	0.6066	NPC260434
Remote Similarity	0.6064	NPC99891
Remote Similarity	0.6062	NPC212213
Remote Similarity	0.6056	NPC258773
Remote Similarity	0.6053	NPC470586
Remote Similarity	0.605	NPC292958
Remote Similarity	0.6048	NPC101350
Remote Similarity	0.6048	NPC473057
Remote Similarity	0.6048	NPC118511
Remote Similarity	0.6047	NPC224764
Remote Similarity	0.6047	NPC288943
Remote Similarity	0.6043	NPC162530
Remote Similarity	0.6043	NPC470500
Remote Similarity	0.6038	NPC1527
Remote Similarity	0.6026	NPC211813
Remote Similarity	0.6018	NPC254762
Remote Similarity	0.6008	NPC235685
Remote Similarity	0.6	NPC223427
Remote Similarity	0.5992	NPC472434
Remote Similarity	0.5992	NPC314056
Remote Similarity	0.5991	NPC110741
Remote Similarity	0.5991	NPC193238
Remote Similarity	0.5991	NPC135549
Remote Similarity	0.5991	NPC42979
Remote Similarity	0.5984	NPC471762
Remote Similarity	0.5983	NPC136924
Remote Similarity	0.5983	NPC470020

Drug Structure

NPD2848 OpenBabel08211702562D 24 27 0 0 1 0 0 0 0 0999 V2000 -5.1255 3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 3.8222 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 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 3.3222 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 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0348 1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 2.3334 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 -4.7401 2.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0850 1.6003 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 -3.3797 0.6447 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 5 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 -5.4203 2.8439 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 1 23 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 8 1 0 0 0 0 5 9 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 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 1 21 -1 M END $$$$

External Identifiers

TTD	DIB005406
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.11
ALogP	-1.8686
MLogP	2.78
XLogP	-0.528
HDA	5
HBD	0
Rotatable Bonds	4
TPSA	70.23
RO5 Violation	0