NPASS drugs

Drug Information

Drug ID:	NPD6974
Drug Name:	Imiglitazar
Molecular Formula:	C28H26N2O5
Canonical SMILES:	OC(=O)CC/C(=NOCc1ccc(cc1)OCc1nc(oc1C)c1ccccc1)/c1ccccc1
Standard InCHI:	InChI=1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/b30-25+
Standard InCHIKey:	ULVDFHLHKNJICZ-QCWLDUFUSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6974

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	267
0.1-0.2	1416
0.2-0.3	5331
0.3-0.4	7222
0.4-0.5	5700
0.5-0.6	9855
0.6-0.7	1012
0.7-0.8	80
0.8-0.85	7
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	0.8153	NPC477587
Intermediate Similarity	0.8153	NPC477589
Intermediate Similarity	0.8148	NPC314633
Intermediate Similarity	0.808	NPC477590
Intermediate Similarity	0.808	NPC477585
Intermediate Similarity	0.808	NPC477588
Intermediate Similarity	0.808	NPC477586
Intermediate Similarity	0.7716	NPC161801
Intermediate Similarity	0.7639	NPC146418
Intermediate Similarity	0.7634	NPC140296
Intermediate Similarity	0.7623	NPC97746
Intermediate Similarity	0.7597	NPC58209
Intermediate Similarity	0.7591	NPC131885
Intermediate Similarity	0.7578	NPC205372
Intermediate Similarity	0.7557	NPC298436
Intermediate Similarity	0.7523	NPC38237
Intermediate Similarity	0.7511	NPC34770
Intermediate Similarity	0.7511	NPC160100
Intermediate Similarity	0.7479	NPC230683
Intermediate Similarity	0.7468	NPC166712
Intermediate Similarity	0.7464	NPC230403
Intermediate Similarity	0.7453	NPC220408
Intermediate Similarity	0.7444	NPC54066
Intermediate Similarity	0.7431	NPC269367
Intermediate Similarity	0.7373	NPC72715
Intermediate Similarity	0.7362	NPC188400
Intermediate Similarity	0.7362	NPC208364
Intermediate Similarity	0.7353	NPC165964
Intermediate Similarity	0.7312	NPC196449
Intermediate Similarity	0.7312	NPC314222
Intermediate Similarity	0.7297	NPC16066
Intermediate Similarity	0.7294	NPC321428
Intermediate Similarity	0.7291	NPC286195
Intermediate Similarity	0.7284	NPC129897
Intermediate Similarity	0.728	NPC203373
Intermediate Similarity	0.725	NPC67401
Intermediate Similarity	0.7248	NPC472286
Intermediate Similarity	0.7248	NPC472287
Intermediate Similarity	0.7238	NPC173250
Intermediate Similarity	0.7235	NPC317572
Intermediate Similarity	0.7229	NPC217176
Intermediate Similarity	0.7217	NPC274640
Intermediate Similarity	0.7212	NPC174760
Intermediate Similarity	0.7212	NPC469439
Intermediate Similarity	0.7203	NPC475844
Intermediate Similarity	0.7202	NPC318068
Intermediate Similarity	0.7202	NPC472589
Intermediate Similarity	0.72	NPC184408
Intermediate Similarity	0.7198	NPC196718
Intermediate Similarity	0.7195	NPC209981
Intermediate Similarity	0.7167	NPC329631
Intermediate Similarity	0.7156	NPC169402
Intermediate Similarity	0.7155	NPC474688
Intermediate Similarity	0.7149	NPC144452
Intermediate Similarity	0.7143	NPC194740
Intermediate Similarity	0.7143	NPC316224
Intermediate Similarity	0.7137	NPC323969
Intermediate Similarity	0.7131	NPC49672
Intermediate Similarity	0.7126	NPC172355
Intermediate Similarity	0.7124	NPC309919
Intermediate Similarity	0.7124	NPC102593
Intermediate Similarity	0.7119	NPC472588
Intermediate Similarity	0.7114	NPC185197
Intermediate Similarity	0.7108	NPC470042
Intermediate Similarity	0.7101	NPC124300
Intermediate Similarity	0.7098	NPC39500
Intermediate Similarity	0.7098	NPC324361
Intermediate Similarity	0.7093	NPC288987
Intermediate Similarity	0.7092	NPC101312
Intermediate Similarity	0.709	NPC472435
Intermediate Similarity	0.7089	NPC168922
Intermediate Similarity	0.7085	NPC87413
Intermediate Similarity	0.7071	NPC291609
Intermediate Similarity	0.7067	NPC116238
Intermediate Similarity	0.7061	NPC120513
Intermediate Similarity	0.7061	NPC225279
Intermediate Similarity	0.7059	NPC148889
Intermediate Similarity	0.7054	NPC474428
Intermediate Similarity	0.7048	NPC174576
Intermediate Similarity	0.7031	NPC198503
Intermediate Similarity	0.7026	NPC186351
Intermediate Similarity	0.7013	NPC473449
Intermediate Similarity	0.7012	NPC310618
Intermediate Similarity	0.7009	NPC187501
Intermediate Similarity	0.7005	NPC472284
Intermediate Similarity	0.7004	NPC472436
Intermediate Similarity	0.7	NPC320394
Remote Similarity	0.6995	NPC144381
Remote Similarity	0.6987	NPC150239
Remote Similarity	0.6982	NPC4687
Remote Similarity	0.6977	NPC475190
Remote Similarity	0.697	NPC51388
Remote Similarity	0.6964	NPC219664
Remote Similarity	0.696	NPC3207
Remote Similarity	0.6951	NPC470280
Remote Similarity	0.6948	NPC282346
Remote Similarity	0.6947	NPC232225
Remote Similarity	0.6947	NPC236668
Remote Similarity	0.6943	NPC313804
Remote Similarity	0.6943	NPC315804
Remote Similarity	0.6943	NPC208084
Remote Similarity	0.694	NPC179287
Remote Similarity	0.6936	NPC474701
Remote Similarity	0.6936	NPC476999
Remote Similarity	0.6933	NPC476995
Remote Similarity	0.693	NPC471448
Remote Similarity	0.6926	NPC478141
Remote Similarity	0.6926	NPC216612
Remote Similarity	0.6917	NPC119134
Remote Similarity	0.6916	NPC146976
Remote Similarity	0.6916	NPC118228
Remote Similarity	0.6916	NPC50562
Remote Similarity	0.6914	NPC1608
Remote Similarity	0.6907	NPC473186
Remote Similarity	0.6906	NPC193238
Remote Similarity	0.6903	NPC203168
Remote Similarity	0.69	NPC247803
Remote Similarity	0.6898	NPC473188
Remote Similarity	0.6897	NPC94842
Remote Similarity	0.6895	NPC258048
Remote Similarity	0.6895	NPC280714
Remote Similarity	0.6892	NPC137929
Remote Similarity	0.6892	NPC164374
Remote Similarity	0.6891	NPC473187
Remote Similarity	0.6887	NPC241025
Remote Similarity	0.6886	NPC67658
Remote Similarity	0.6883	NPC280799
Remote Similarity	0.6878	NPC470894
Remote Similarity	0.6875	NPC39679
Remote Similarity	0.6861	NPC300156
Remote Similarity	0.6858	NPC220337
Remote Similarity	0.6856	NPC312645
Remote Similarity	0.6854	NPC194040
Remote Similarity	0.6852	NPC469961
Remote Similarity	0.6851	NPC476997
Remote Similarity	0.6849	NPC182222
Remote Similarity	0.6849	NPC39370
Remote Similarity	0.6849	NPC208898
Remote Similarity	0.6846	NPC210296
Remote Similarity	0.6842	NPC477979
Remote Similarity	0.6842	NPC315631
Remote Similarity	0.684	NPC128115
Remote Similarity	0.6833	NPC470586
Remote Similarity	0.6833	NPC166722
Remote Similarity	0.683	NPC249583
Remote Similarity	0.6829	NPC183537
Remote Similarity	0.6829	NPC314861
Remote Similarity	0.6829	NPC473800
Remote Similarity	0.6828	NPC308137
Remote Similarity	0.6828	NPC310211
Remote Similarity	0.6826	NPC49195
Remote Similarity	0.6822	NPC476996
Remote Similarity	0.6822	NPC476998
Remote Similarity	0.6822	NPC24019
Remote Similarity	0.682	NPC79293
Remote Similarity	0.682	NPC279401
Remote Similarity	0.682	NPC108342
Remote Similarity	0.6815	NPC478045
Remote Similarity	0.6812	NPC322064
Remote Similarity	0.6802	NPC295898
Remote Similarity	0.6798	NPC322644
Remote Similarity	0.6797	NPC168209
Remote Similarity	0.6793	NPC260434
Remote Similarity	0.6792	NPC15801
Remote Similarity	0.6792	NPC6786
Remote Similarity	0.6792	NPC184680
Remote Similarity	0.6792	NPC189903
Remote Similarity	0.6792	NPC182907
Remote Similarity	0.679	NPC75179
Remote Similarity	0.679	NPC15406
Remote Similarity	0.6783	NPC246658
Remote Similarity	0.678	NPC476994
Remote Similarity	0.6778	NPC90875
Remote Similarity	0.6777	NPC271792
Remote Similarity	0.6773	NPC191489
Remote Similarity	0.6773	NPC127085
Remote Similarity	0.6765	NPC233334
Remote Similarity	0.6763	NPC470785
Remote Similarity	0.6762	NPC472434
Remote Similarity	0.6762	NPC124313
Remote Similarity	0.6761	NPC313587
Remote Similarity	0.6761	NPC316110
Remote Similarity	0.6761	NPC77878
Remote Similarity	0.6761	NPC315893
Remote Similarity	0.6753	NPC314270
Remote Similarity	0.6753	NPC303658
Remote Similarity	0.675	NPC57453
Remote Similarity	0.6749	NPC84164
Remote Similarity	0.6749	NPC207283
Remote Similarity	0.6746	NPC215837
Remote Similarity	0.6741	NPC210256
Remote Similarity	0.674	NPC470020
Remote Similarity	0.6736	NPC141053
Remote Similarity	0.6726	NPC66815
Remote Similarity	0.6725	NPC316181
Remote Similarity	0.6725	NPC151781
Remote Similarity	0.6725	NPC89508
Remote Similarity	0.6725	NPC74562
Remote Similarity	0.6723	NPC21638
Remote Similarity	0.6711	NPC45190

Drug Structure

NPD6974 OpenBabel08211711352D 36 39 0 0 0 0 0 0 0 0999 V2000 -1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 24 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 26 1 0 0 0 0 19 33 1 0 0 0 0 20 26 2 0 0 0 0 20 35 1 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 24 33 1 0 0 0 0 25 30 2 0 0 0 0 26 29 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 35 1 0 0 0 0 30 34 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008683
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9890879
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.18
ALogP	-0.2754
MLogP	3.77
XLogP	8.435
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	94.15
RO5 Violation	2