NPASS drugs

Drug Information

Drug ID:	NPD5049
Drug Name:	Elafibranor
Molecular Formula:	C22H24O4S
Canonical SMILES:	CSc1ccc(cc1)C(=O)/C=C/c1cc(C)c(c(c1)C)OC(C(=O)O)(C)C
Standard InCHI:	InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+
Standard InCHIKey:	AFLFKFHDSCQHOL-IZZDOVSWSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5049

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	231
0.1-0.2	1252
0.2-0.3	2754
0.3-0.4	7181
0.4-0.5	6361
0.5-0.6	3892
0.6-0.7	7993
0.7-0.8	1225
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	0.8028	NPC89630
Intermediate Similarity	0.7945	NPC86774
Intermediate Similarity	0.7945	NPC327457
Intermediate Similarity	0.7877	NPC473019
Intermediate Similarity	0.7843	NPC184053
Intermediate Similarity	0.7808	NPC217431
Intermediate Similarity	0.774	NPC37512
Intermediate Similarity	0.774	NPC121104
Intermediate Similarity	0.7712	NPC473988
Intermediate Similarity	0.7703	NPC109778
Intermediate Similarity	0.7687	NPC2401
Intermediate Similarity	0.7667	NPC202743
Intermediate Similarity	0.7658	NPC129650
Intermediate Similarity	0.7643	NPC469953
Intermediate Similarity	0.7619	NPC473993
Intermediate Similarity	0.761	NPC211811
Intermediate Similarity	0.7606	NPC264976
Intermediate Similarity	0.76	NPC173034
Intermediate Similarity	0.7589	NPC263754
Intermediate Similarity	0.7589	NPC183154
Intermediate Similarity	0.7586	NPC14141
Intermediate Similarity	0.7586	NPC473942
Intermediate Similarity	0.7584	NPC282230
Intermediate Similarity	0.7584	NPC183348
Intermediate Similarity	0.7571	NPC51345
Intermediate Similarity	0.755	NPC287533
Intermediate Similarity	0.7547	NPC180477
Intermediate Similarity	0.7547	NPC14875
Intermediate Similarity	0.7533	NPC470977
Intermediate Similarity	0.7533	NPC196979
Intermediate Similarity	0.7533	NPC15083
Intermediate Similarity	0.7533	NPC470976
Intermediate Similarity	0.7532	NPC284409
Intermediate Similarity	0.7532	NPC221046
Intermediate Similarity	0.7532	NPC474044
Intermediate Similarity	0.7517	NPC66246
Intermediate Similarity	0.7517	NPC238309
Intermediate Similarity	0.7517	NPC170546
Intermediate Similarity	0.7516	NPC472840
Intermediate Similarity	0.7516	NPC36181
Intermediate Similarity	0.75	NPC235239
Intermediate Similarity	0.7484	NPC57470
Intermediate Similarity	0.7484	NPC71903
Intermediate Similarity	0.7483	NPC165556
Intermediate Similarity	0.7483	NPC302844
Intermediate Similarity	0.7483	NPC88403
Intermediate Similarity	0.7469	NPC295650
Intermediate Similarity	0.7468	NPC471069
Intermediate Similarity	0.7468	NPC471068
Intermediate Similarity	0.7468	NPC87609
Intermediate Similarity	0.7468	NPC470296
Intermediate Similarity	0.7468	NPC196459
Intermediate Similarity	0.7468	NPC112791
Intermediate Similarity	0.7468	NPC94794
Intermediate Similarity	0.7468	NPC188632
Intermediate Similarity	0.7466	NPC93730
Intermediate Similarity	0.7455	NPC161650
Intermediate Similarity	0.7455	NPC210048
Intermediate Similarity	0.7453	NPC477941
Intermediate Similarity	0.7453	NPC103116
Intermediate Similarity	0.7452	NPC64908
Intermediate Similarity	0.7452	NPC205006
Intermediate Similarity	0.7452	NPC103362
Intermediate Similarity	0.7452	NPC147688
Intermediate Similarity	0.7452	NPC156590
Intermediate Similarity	0.7452	NPC118840
Intermediate Similarity	0.745	NPC125887
Intermediate Similarity	0.745	NPC2596
Intermediate Similarity	0.7439	NPC469934
Intermediate Similarity	0.7439	NPC268008
Intermediate Similarity	0.7439	NPC279218
Intermediate Similarity	0.7439	NPC108937
Intermediate Similarity	0.7438	NPC472918
Intermediate Similarity	0.7438	NPC140120
Intermediate Similarity	0.7438	NPC249942
Intermediate Similarity	0.7438	NPC297886
Intermediate Similarity	0.7436	NPC310370
Intermediate Similarity	0.7436	NPC170812
Intermediate Similarity	0.7436	NPC183642
Intermediate Similarity	0.7423	NPC60211
Intermediate Similarity	0.7423	NPC171651
Intermediate Similarity	0.7423	NPC210597
Intermediate Similarity	0.7423	NPC243171
Intermediate Similarity	0.7423	NPC35567
Intermediate Similarity	0.7421	NPC469935
Intermediate Similarity	0.7421	NPC178627
Intermediate Similarity	0.7421	NPC1886
Intermediate Similarity	0.7421	NPC196137
Intermediate Similarity	0.7419	NPC471070
Intermediate Similarity	0.7419	NPC62735
Intermediate Similarity	0.7419	NPC332594
Intermediate Similarity	0.7419	NPC471072
Intermediate Similarity	0.7419	NPC471071
Intermediate Similarity	0.741	NPC264932
Intermediate Similarity	0.741	NPC311574
Intermediate Similarity	0.7407	NPC105136
Intermediate Similarity	0.7407	NPC151973
Intermediate Similarity	0.7407	NPC472421
Intermediate Similarity	0.7405	NPC11561
Intermediate Similarity	0.7405	NPC226636
Intermediate Similarity	0.7405	NPC144499
Intermediate Similarity	0.7405	NPC200694
Intermediate Similarity	0.7403	NPC163029
Intermediate Similarity	0.7403	NPC104796
Intermediate Similarity	0.7403	NPC71638
Intermediate Similarity	0.7403	NPC64230
Intermediate Similarity	0.7396	NPC259007
Intermediate Similarity	0.7396	NPC329215
Intermediate Similarity	0.7396	NPC204088
Intermediate Similarity	0.7394	NPC469936
Intermediate Similarity	0.7394	NPC474738
Intermediate Similarity	0.7394	NPC475797
Intermediate Similarity	0.7394	NPC19860
Intermediate Similarity	0.7394	NPC109967
Intermediate Similarity	0.7394	NPC78554
Intermediate Similarity	0.7394	NPC321372
Intermediate Similarity	0.7394	NPC129053
Intermediate Similarity	0.7394	NPC474609
Intermediate Similarity	0.7391	NPC469933
Intermediate Similarity	0.7391	NPC208303
Intermediate Similarity	0.7391	NPC161864
Intermediate Similarity	0.7389	NPC270883
Intermediate Similarity	0.7389	NPC172986
Intermediate Similarity	0.7389	NPC475680
Intermediate Similarity	0.7389	NPC69769
Intermediate Similarity	0.7389	NPC150522
Intermediate Similarity	0.7389	NPC305355
Intermediate Similarity	0.7389	NPC261227
Intermediate Similarity	0.7386	NPC473054
Intermediate Similarity	0.7386	NPC27643
Intermediate Similarity	0.7378	NPC209760
Intermediate Similarity	0.7378	NPC180301
Intermediate Similarity	0.7378	NPC293286
Intermediate Similarity	0.7378	NPC189130
Intermediate Similarity	0.7378	NPC475895
Intermediate Similarity	0.7378	NPC248793
Intermediate Similarity	0.7378	NPC88983
Intermediate Similarity	0.7378	NPC100134
Intermediate Similarity	0.7378	NPC236756
Intermediate Similarity	0.7378	NPC311579
Intermediate Similarity	0.7375	NPC220418
Intermediate Similarity	0.7375	NPC5820
Intermediate Similarity	0.7375	NPC153758
Intermediate Similarity	0.7375	NPC124729
Intermediate Similarity	0.7375	NPC306488
Intermediate Similarity	0.7375	NPC178343
Intermediate Similarity	0.7375	NPC181388
Intermediate Similarity	0.7375	NPC286038
Intermediate Similarity	0.7375	NPC470322
Intermediate Similarity	0.7375	NPC229190
Intermediate Similarity	0.7375	NPC154217
Intermediate Similarity	0.7365	NPC172687
Intermediate Similarity	0.7362	NPC263384
Intermediate Similarity	0.7362	NPC474744
Intermediate Similarity	0.7362	NPC254412
Intermediate Similarity	0.7362	NPC319910
Intermediate Similarity	0.7362	NPC472420
Intermediate Similarity	0.7362	NPC472580
Intermediate Similarity	0.7362	NPC472423
Intermediate Similarity	0.7362	NPC262039
Intermediate Similarity	0.7362	NPC474772
Intermediate Similarity	0.7362	NPC471676
Intermediate Similarity	0.7362	NPC244577
Intermediate Similarity	0.7362	NPC262038
Intermediate Similarity	0.7362	NPC472422
Intermediate Similarity	0.7362	NPC278476
Intermediate Similarity	0.7362	NPC471229
Intermediate Similarity	0.7358	NPC9117
Intermediate Similarity	0.7358	NPC470216
Intermediate Similarity	0.7358	NPC190637
Intermediate Similarity	0.7358	NPC295696
Intermediate Similarity	0.7358	NPC106985
Intermediate Similarity	0.7358	NPC166138
Intermediate Similarity	0.7358	NPC293053
Intermediate Similarity	0.7358	NPC38219
Intermediate Similarity	0.7358	NPC24821
Intermediate Similarity	0.7358	NPC212932
Intermediate Similarity	0.7358	NPC158874
Intermediate Similarity	0.7358	NPC113397
Intermediate Similarity	0.7358	NPC213900
Intermediate Similarity	0.7358	NPC18585
Intermediate Similarity	0.7355	NPC477534
Intermediate Similarity	0.7353	NPC323137
Intermediate Similarity	0.7351	NPC245395
Intermediate Similarity	0.7351	NPC2989
Intermediate Similarity	0.7351	NPC475102
Intermediate Similarity	0.7347	NPC472888
Intermediate Similarity	0.7346	NPC164205
Intermediate Similarity	0.7346	NPC469932
Intermediate Similarity	0.7346	NPC472628
Intermediate Similarity	0.7346	NPC104236
Intermediate Similarity	0.7343	NPC469954
Intermediate Similarity	0.7342	NPC110969
Intermediate Similarity	0.7342	NPC229916
Intermediate Similarity	0.7338	NPC22644
Intermediate Similarity	0.7333	NPC217706
Intermediate Similarity	0.7333	NPC207809
Intermediate Similarity	0.7333	NPC478161
Intermediate Similarity	0.7333	NPC259710
Intermediate Similarity	0.7333	NPC476169

Drug Structure

NPD5049 OpenBabel08211706322D 28 29 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 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 -0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 0.8660 -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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 17 19 1 0 0 0 0 18 27 1 0 0 0 0 19 23 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	384.14
ALogP	2.2744
MLogP	3.33
XLogP	5.389
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	88.9
RO5 Violation	1