NPASS drugs

Drug Information

Drug ID:	NPD7180
Drug Name:	Muraglitazar
Molecular Formula:	C29H28N2O7
Canonical SMILES:	COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)CC(=O)O
Standard InCHI:	InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
Standard InCHIKey:	IRLWJILLXJGJTD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7180

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	274
0.1-0.2	1807
0.2-0.3	7989
0.3-0.4	4605
0.4-0.5	9757
0.5-0.6	5270
0.6-0.7	1101
0.7-0.8	87
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	0.7876	NPC477589
Intermediate Similarity	0.7876	NPC477587
Intermediate Similarity	0.7864	NPC314633
Intermediate Similarity	0.7835	NPC161801
Intermediate Similarity	0.7807	NPC477590
Intermediate Similarity	0.7807	NPC477588
Intermediate Similarity	0.7807	NPC477585
Intermediate Similarity	0.7807	NPC477586
Intermediate Similarity	0.7604	NPC146418
Intermediate Similarity	0.7535	NPC472287
Intermediate Similarity	0.7535	NPC472286
Intermediate Similarity	0.7511	NPC329631
Intermediate Similarity	0.7489	NPC194740
Intermediate Similarity	0.7467	NPC196718
Intermediate Similarity	0.7399	NPC131885
Intermediate Similarity	0.7397	NPC129897
Intermediate Similarity	0.7391	NPC102593
Intermediate Similarity	0.7386	NPC318068
Intermediate Similarity	0.7336	NPC274640
Intermediate Similarity	0.7333	NPC323969
Intermediate Similarity	0.733	NPC38237
Intermediate Similarity	0.7313	NPC205372
Intermediate Similarity	0.729	NPC472284
Intermediate Similarity	0.7273	NPC474688
Intermediate Similarity	0.7269	NPC144452
Intermediate Similarity	0.7265	NPC50562
Intermediate Similarity	0.7257	NPC54066
Intermediate Similarity	0.7255	NPC286195
Intermediate Similarity	0.7246	NPC475844
Intermediate Similarity	0.7244	NPC184408
Intermediate Similarity	0.724	NPC269367
Intermediate Similarity	0.7232	NPC67658
Intermediate Similarity	0.7224	NPC185197
Intermediate Similarity	0.722	NPC39500
Intermediate Similarity	0.7217	NPC140296
Intermediate Similarity	0.7212	NPC298436
Intermediate Similarity	0.7205	NPC97746
Intermediate Similarity	0.7197	NPC58209
Intermediate Similarity	0.7188	NPC146976
Intermediate Similarity	0.7185	NPC75179
Intermediate Similarity	0.7185	NPC316224
Intermediate Similarity	0.7183	NPC230403
Intermediate Similarity	0.7182	NPC321428
Intermediate Similarity	0.7179	NPC34770
Intermediate Similarity	0.7179	NPC39370
Intermediate Similarity	0.7178	NPC165964
Intermediate Similarity	0.7177	NPC241025
Intermediate Similarity	0.7156	NPC295898
Intermediate Similarity	0.7149	NPC470042
Intermediate Similarity	0.7143	NPC236668
Intermediate Similarity	0.7143	NPC186351
Intermediate Similarity	0.7143	NPC166712
Intermediate Similarity	0.7137	NPC168209
Intermediate Similarity	0.7137	NPC315804
Intermediate Similarity	0.7137	NPC313804
Intermediate Similarity	0.7124	NPC476999
Intermediate Similarity	0.7113	NPC160100
Intermediate Similarity	0.7111	NPC16066
Intermediate Similarity	0.7107	NPC203373
Intermediate Similarity	0.7105	NPC128115
Intermediate Similarity	0.7097	NPC230683
Intermediate Similarity	0.7094	NPC473186
Intermediate Similarity	0.7093	NPC303658
Intermediate Similarity	0.7082	NPC196449
Intermediate Similarity	0.7082	NPC314222
Intermediate Similarity	0.7067	NPC324361
Intermediate Similarity	0.7064	NPC284888
Intermediate Similarity	0.7061	NPC208084
Intermediate Similarity	0.7054	NPC87413
Intermediate Similarity	0.7051	NPC260434
Intermediate Similarity	0.7048	NPC246658
Intermediate Similarity	0.7046	NPC476995
Intermediate Similarity	0.7043	NPC478141
Intermediate Similarity	0.7043	NPC175150
Intermediate Similarity	0.7043	NPC243633
Intermediate Similarity	0.7042	NPC208364
Intermediate Similarity	0.7039	NPC471762
Intermediate Similarity	0.7035	NPC477979
Intermediate Similarity	0.7032	NPC470586
Intermediate Similarity	0.7031	NPC225279
Intermediate Similarity	0.7029	NPC148889
Intermediate Similarity	0.7027	NPC4687
Intermediate Similarity	0.7022	NPC474428
Intermediate Similarity	0.7018	NPC174576
Intermediate Similarity	0.7013	NPC51388
Intermediate Similarity	0.7009	NPC470020
Intermediate Similarity	0.7	NPC124300
Remote Similarity	0.6987	NPC288987
Remote Similarity	0.6983	NPC179287
Remote Similarity	0.6979	NPC474701
Remote Similarity	0.6978	NPC187501
Remote Similarity	0.6975	NPC184680
Remote Similarity	0.6974	NPC305984
Remote Similarity	0.6971	NPC188400
Remote Similarity	0.6971	NPC291609
Remote Similarity	0.697	NPC216612
Remote Similarity	0.6968	NPC317572
Remote Similarity	0.6966	NPC66777
Remote Similarity	0.6963	NPC144381
Remote Similarity	0.696	NPC118228
Remote Similarity	0.696	NPC209981
Remote Similarity	0.6958	NPC119134
Remote Similarity	0.6958	NPC49672
Remote Similarity	0.6953	NPC24370
Remote Similarity	0.6953	NPC319232
Remote Similarity	0.6947	NPC264176
Remote Similarity	0.6947	NPC472098
Remote Similarity	0.6946	NPC470785
Remote Similarity	0.6944	NPC475190
Remote Similarity	0.6936	NPC95240
Remote Similarity	0.6935	NPC258048
Remote Similarity	0.693	NPC322064
Remote Similarity	0.693	NPC148183
Remote Similarity	0.693	NPC152768
Remote Similarity	0.6926	NPC173250
Remote Similarity	0.6926	NPC198503
Remote Similarity	0.6926	NPC121069
Remote Similarity	0.6923	NPC472435
Remote Similarity	0.6923	NPC257851
Remote Similarity	0.6923	NPC34580
Remote Similarity	0.6923	NPC124920
Remote Similarity	0.6923	NPC118559
Remote Similarity	0.6923	NPC304307
Remote Similarity	0.692	NPC287208
Remote Similarity	0.692	NPC22481
Remote Similarity	0.6914	NPC310618
Remote Similarity	0.691	NPC473449
Remote Similarity	0.6907	NPC217176
Remote Similarity	0.6905	NPC271792
Remote Similarity	0.6904	NPC15801
Remote Similarity	0.6901	NPC194040
Remote Similarity	0.69	NPC169402
Remote Similarity	0.6898	NPC471448
Remote Similarity	0.6895	NPC120513
Remote Similarity	0.6894	NPC476997
Remote Similarity	0.6894	NPC100547
Remote Similarity	0.6892	NPC475774
Remote Similarity	0.6883	NPC244543
Remote Similarity	0.6883	NPC174760
Remote Similarity	0.6883	NPC472099
Remote Similarity	0.688	NPC470018
Remote Similarity	0.6878	NPC321592
Remote Similarity	0.6878	NPC49547
Remote Similarity	0.6878	NPC54803
Remote Similarity	0.6875	NPC101350
Remote Similarity	0.6875	NPC249583
Remote Similarity	0.6875	NPC474183
Remote Similarity	0.6875	NPC470784
Remote Similarity	0.6872	NPC208522
Remote Similarity	0.687	NPC49195
Remote Similarity	0.687	NPC67401
Remote Similarity	0.687	NPC473041
Remote Similarity	0.687	NPC181081
Remote Similarity	0.6864	NPC223409
Remote Similarity	0.6864	NPC476998
Remote Similarity	0.6864	NPC24019
Remote Similarity	0.6864	NPC476996
Remote Similarity	0.6864	NPC220408
Remote Similarity	0.6864	NPC322135
Remote Similarity	0.6864	NPC123395
Remote Similarity	0.6854	NPC295158
Remote Similarity	0.6853	NPC280799
Remote Similarity	0.6853	NPC282346
Remote Similarity	0.6851	NPC261251
Remote Similarity	0.6851	NPC157931
Remote Similarity	0.6851	NPC74575
Remote Similarity	0.6849	NPC141053
Remote Similarity	0.6849	NPC323198
Remote Similarity	0.6849	NPC323752
Remote Similarity	0.6844	NPC470280
Remote Similarity	0.6844	NPC39679
Remote Similarity	0.6842	NPC232225
Remote Similarity	0.6842	NPC250448
Remote Similarity	0.684	NPC472436
Remote Similarity	0.6838	NPC21638
Remote Similarity	0.6835	NPC14288
Remote Similarity	0.6835	NPC93390
Remote Similarity	0.6834	NPC172355
Remote Similarity	0.6833	NPC285343
Remote Similarity	0.6833	NPC189903
Remote Similarity	0.6833	NPC235685
Remote Similarity	0.6833	NPC182907
Remote Similarity	0.683	NPC300156
Remote Similarity	0.6826	NPC312645
Remote Similarity	0.6824	NPC210434
Remote Similarity	0.6822	NPC476994
Remote Similarity	0.682	NPC469961
Remote Similarity	0.682	NPC208898
Remote Similarity	0.682	NPC253675
Remote Similarity	0.6812	NPC116238
Remote Similarity	0.681	NPC150239
Remote Similarity	0.6809	NPC214142
Remote Similarity	0.6808	NPC320394
Remote Similarity	0.6802	NPC313587
Remote Similarity	0.6802	NPC315893
Remote Similarity	0.6802	NPC316110
Remote Similarity	0.6802	NPC473188
Remote Similarity	0.6795	NPC122436
Remote Similarity	0.6795	NPC322482
Remote Similarity	0.6793	NPC278525

Drug Structure

NPD7180 OpenBabel08211711362D 39 42 0 0 0 0 0 0 0 0999 V2000 0.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8410 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -2.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 -1.1636 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 8.5109 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 3.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 0.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9750 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 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 8.5109 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 21 2 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 25 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 27 1 0 0 0 0 19 31 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 22 28 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 38 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 30 2 0 0 0 0 28 37 1 0 0 0 0 29 31 1 0 0 0 0 29 34 2 0 0 0 0 29 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005671
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	206044
ChEBI
CAS Number

Drug Properties

Molecular Weight	516.19
ALogP	-0.7109
MLogP	3.66
XLogP	6.947
HDA	5
HBD	1
Rotatable Bonds	16
TPSA	111.33
RO5 Violation	2