NPASS drugs

Drug Information

Drug ID:	NPD6659
Drug Name:	Simenepag Isopropyl
Molecular Formula:	C26H35NO5S
Canonical SMILES:	CCCCC[C@@H](c1ccc(cc1)N1[C@@H](COCc2ccc(s2)C(=O)OC(C)C)CCC1=O)O
Standard InCHI:	InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1
Standard InCHIKey:	MSIIJNOQQWRTFC-GGAORHGYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6659

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	167
0.1-0.2	1022
0.2-0.3	4220
0.3-0.4	9158
0.4-0.5	12740
0.5-0.6	3218
0.6-0.7	364
0.7-0.8	1
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	0.7077	NPC322621
Remote Similarity	0.6979	NPC129624
Remote Similarity	0.6978	NPC314223
Remote Similarity	0.6963	NPC475609
Remote Similarity	0.6932	NPC319645
Remote Similarity	0.6919	NPC314098
Remote Similarity	0.6825	NPC313757
Remote Similarity	0.6821	NPC321211
Remote Similarity	0.6809	NPC474058
Remote Similarity	0.6719	NPC470971
Remote Similarity	0.6704	NPC242933
Remote Similarity	0.66	NPC97584
Remote Similarity	0.6597	NPC472117
Remote Similarity	0.6593	NPC308197
Remote Similarity	0.6584	NPC473815
Remote Similarity	0.6582	NPC470548
Remote Similarity	0.658	NPC472114
Remote Similarity	0.658	NPC472115
Remote Similarity	0.6576	NPC478039
Remote Similarity	0.6566	NPC218594
Remote Similarity	0.6566	NPC475094
Remote Similarity	0.6566	NPC99043
Remote Similarity	0.656	NPC15384
Remote Similarity	0.656	NPC244425
Remote Similarity	0.6528	NPC472106
Remote Similarity	0.6515	NPC186669
Remote Similarity	0.651	NPC472120
Remote Similarity	0.651	NPC472101
Remote Similarity	0.6505	NPC242000
Remote Similarity	0.6495	NPC285192
Remote Similarity	0.6484	NPC471197
Remote Similarity	0.6477	NPC189116
Remote Similarity	0.6468	NPC159963
Remote Similarity	0.6462	NPC207971
Remote Similarity	0.6458	NPC472102
Remote Similarity	0.6458	NPC315368
Remote Similarity	0.6458	NPC309531
Remote Similarity	0.6455	NPC471198
Remote Similarity	0.6447	NPC177261
Remote Similarity	0.6437	NPC470343
Remote Similarity	0.6437	NPC472244
Remote Similarity	0.6429	NPC315051
Remote Similarity	0.6422	NPC471741
Remote Similarity	0.6422	NPC329731
Remote Similarity	0.6422	NPC14994
Remote Similarity	0.6415	NPC1464
Remote Similarity	0.6409	NPC281104
Remote Similarity	0.6404	NPC475316
Remote Similarity	0.6404	NPC473486
Remote Similarity	0.6402	NPC195787
Remote Similarity	0.6402	NPC246140
Remote Similarity	0.6393	NPC43477
Remote Similarity	0.6389	NPC293377
Remote Similarity	0.6389	NPC476102
Remote Similarity	0.6389	NPC475318
Remote Similarity	0.6389	NPC118099
Remote Similarity	0.6389	NPC475598
Remote Similarity	0.6389	NPC474811
Remote Similarity	0.6389	NPC273907
Remote Similarity	0.6389	NPC76785
Remote Similarity	0.6389	NPC474787
Remote Similarity	0.6389	NPC260045
Remote Similarity	0.6389	NPC151706
Remote Similarity	0.6389	NPC474855
Remote Similarity	0.6389	NPC90194
Remote Similarity	0.6389	NPC9687
Remote Similarity	0.6389	NPC79465
Remote Similarity	0.6389	NPC49577
Remote Similarity	0.6378	NPC314186
Remote Similarity	0.6373	NPC149571
Remote Similarity	0.6368	NPC232600
Remote Similarity	0.636	NPC470631
Remote Similarity	0.636	NPC35390
Remote Similarity	0.636	NPC473781
Remote Similarity	0.6359	NPC470069
Remote Similarity	0.6359	NPC122427
Remote Similarity	0.6359	NPC471124
Remote Similarity	0.6359	NPC5630
Remote Similarity	0.6359	NPC52059
Remote Similarity	0.6356	NPC122886
Remote Similarity	0.6355	NPC87714
Remote Similarity	0.6355	NPC302235
Remote Similarity	0.6355	NPC268077
Remote Similarity	0.6354	NPC123241
Remote Similarity	0.6354	NPC61013
Remote Similarity	0.6354	NPC113946
Remote Similarity	0.6345	NPC469915
Remote Similarity	0.634	NPC293458
Remote Similarity	0.6339	NPC472243
Remote Similarity	0.6329	NPC203628
Remote Similarity	0.6329	NPC25401
Remote Similarity	0.6326	NPC472287
Remote Similarity	0.6326	NPC472286
Remote Similarity	0.6321	NPC36495
Remote Similarity	0.6321	NPC243673
Remote Similarity	0.6321	NPC148468
Remote Similarity	0.6321	NPC97380
Remote Similarity	0.6321	NPC475489
Remote Similarity	0.6321	NPC193410
Remote Similarity	0.6321	NPC471122
Remote Similarity	0.6321	NPC63210
Remote Similarity	0.6321	NPC310403
Remote Similarity	0.6321	NPC263709
Remote Similarity	0.6319	NPC287358
Remote Similarity	0.6318	NPC6974
Remote Similarity	0.6316	NPC184933
Remote Similarity	0.6316	NPC59827
Remote Similarity	0.6313	NPC355
Remote Similarity	0.6311	NPC316405
Remote Similarity	0.6306	NPC77777
Remote Similarity	0.6303	NPC100863
Remote Similarity	0.6303	NPC132874
Remote Similarity	0.6303	NPC218733
Remote Similarity	0.6303	NPC138615
Remote Similarity	0.6303	NPC265642
Remote Similarity	0.6302	NPC29285
Remote Similarity	0.63	NPC203202
Remote Similarity	0.63	NPC264482
Remote Similarity	0.6298	NPC165538
Remote Similarity	0.6298	NPC173295
Remote Similarity	0.6296	NPC478075
Remote Similarity	0.6294	NPC224970
Remote Similarity	0.6294	NPC223595
Remote Similarity	0.6294	NPC167724
Remote Similarity	0.6293	NPC262725
Remote Similarity	0.6289	NPC248117
Remote Similarity	0.6287	NPC475685
Remote Similarity	0.6287	NPC11149
Remote Similarity	0.6286	NPC472539
Remote Similarity	0.6286	NPC470787
Remote Similarity	0.6286	NPC303214
Remote Similarity	0.6286	NPC472540
Remote Similarity	0.6281	NPC181138
Remote Similarity	0.6281	NPC276993
Remote Similarity	0.6281	NPC285622
Remote Similarity	0.6281	NPC298851
Remote Similarity	0.6281	NPC293255
Remote Similarity	0.6281	NPC210415
Remote Similarity	0.6281	NPC21752
Remote Similarity	0.628	NPC45389
Remote Similarity	0.628	NPC329961
Remote Similarity	0.628	NPC473298
Remote Similarity	0.6269	NPC153694
Remote Similarity	0.6269	NPC211525
Remote Similarity	0.6267	NPC100573
Remote Similarity	0.6267	NPC207873
Remote Similarity	0.6267	NPC148124
Remote Similarity	0.6264	NPC26285
Remote Similarity	0.6263	NPC472118
Remote Similarity	0.6262	NPC4910
Remote Similarity	0.6261	NPC475196
Remote Similarity	0.6257	NPC470824
Remote Similarity	0.6256	NPC253667
Remote Similarity	0.6256	NPC35510
Remote Similarity	0.6256	NPC472542
Remote Similarity	0.6256	NPC286871
Remote Similarity	0.6256	NPC472541
Remote Similarity	0.625	NPC205946
Remote Similarity	0.6244	NPC182131
Remote Similarity	0.6244	NPC214960
Remote Similarity	0.6244	NPC279527
Remote Similarity	0.6243	NPC253476
Remote Similarity	0.6239	NPC145178
Remote Similarity	0.6239	NPC475350
Remote Similarity	0.6239	NPC14877
Remote Similarity	0.6238	NPC106235
Remote Similarity	0.6238	NPC239660
Remote Similarity	0.6237	NPC471680
Remote Similarity	0.6233	NPC41216
Remote Similarity	0.6233	NPC295548
Remote Similarity	0.6233	NPC248601
Remote Similarity	0.6228	NPC248903
Remote Similarity	0.6226	NPC477527
Remote Similarity	0.6225	NPC477159
Remote Similarity	0.6222	NPC99724
Remote Similarity	0.622	NPC473004
Remote Similarity	0.6219	NPC475607
Remote Similarity	0.6216	NPC234772
Remote Similarity	0.6215	NPC250476
Remote Similarity	0.6214	NPC282092
Remote Similarity	0.6211	NPC214239
Remote Similarity	0.6205	NPC320064
Remote Similarity	0.6204	NPC329833
Remote Similarity	0.6202	NPC22689
Remote Similarity	0.6202	NPC105055
Remote Similarity	0.62	NPC96901
Remote Similarity	0.62	NPC139085
Remote Similarity	0.62	NPC214626
Remote Similarity	0.62	NPC251212
Remote Similarity	0.62	NPC73280
Remote Similarity	0.6195	NPC207851
Remote Similarity	0.619	NPC192306
Remote Similarity	0.619	NPC283783
Remote Similarity	0.6188	NPC474081
Remote Similarity	0.6188	NPC312645
Remote Similarity	0.6184	NPC26928
Remote Similarity	0.6183	NPC472241
Remote Similarity	0.6183	NPC476978
Remote Similarity	0.6179	NPC302548
Remote Similarity	0.6179	NPC90967

Drug Structure

NPD6659 OpenBabel08211710072D 34 36 0 0 1 0 0 0 0 0999 V2000 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 -4.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2403 -3.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 -1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 -3.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7667 -1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0757 -2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 -3.0939 0.0000 C 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 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 -4.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -1.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 -2.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 -2.2848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 2 0 0 0 0 14 24 2 0 0 0 0 15 25 1 0 0 0 0 16 31 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 21 16 1 6 0 0 0 21 27 1 0 0 0 0 22 33 1 0 0 0 0 23 7 1 6 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001141
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	473.22
ALogP	-2.129
MLogP	3.55
XLogP	5.553
HDA	6
HBD	1
Rotatable Bonds	17
TPSA	104.31
RO5 Violation	2