NPASS drugs

Drug Information

Drug ID:	NPD1514
Drug Name:	Dual PPAR alpha/gamma agonists (type II diabetes), Biovitrum
Molecular Formula:	C15H11Cl2NO3
Canonical SMILES:	Cc1ccc(c(c1)C(=O)O)N=C(c1ccc(cc1Cl)Cl)O
Standard InCHI:	InChI=1S/C15H11Cl2NO3/c1-8-2-5-13(11(6-8)15(20)21)18-14(19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)(H,20,21)
Standard InCHIKey:	BXQIAYMIOWYCGX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1514

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	193
0.1-0.2	1653
0.2-0.3	6189
0.3-0.4	8378
0.4-0.5	12291
0.5-0.6	2032
0.6-0.7	146
0.7-0.8	8
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	0.7568	NPC205946
Intermediate Similarity	0.7466	NPC130931
Intermediate Similarity	0.729	NPC253476
Intermediate Similarity	0.7222	NPC259678
Intermediate Similarity	0.7215	NPC181527
Intermediate Similarity	0.7152	NPC226794
Intermediate Similarity	0.7	NPC150323
Intermediate Similarity	0.7	NPC471742
Remote Similarity	0.6987	NPC314098
Remote Similarity	0.6977	NPC189116
Remote Similarity	0.6968	NPC122235
Remote Similarity	0.6959	NPC27904
Remote Similarity	0.6944	NPC216122
Remote Similarity	0.6914	NPC43477
Remote Similarity	0.6879	NPC316746
Remote Similarity	0.6867	NPC229353
Remote Similarity	0.6839	NPC471130
Remote Similarity	0.6826	NPC300596
Remote Similarity	0.6826	NPC237649
Remote Similarity	0.6821	NPC88970
Remote Similarity	0.6816	NPC9475
Remote Similarity	0.6813	NPC173295
Remote Similarity	0.6731	NPC314278
Remote Similarity	0.6728	NPC159722
Remote Similarity	0.6722	NPC219848
Remote Similarity	0.6685	NPC256268
Remote Similarity	0.6667	NPC315829
Remote Similarity	0.6667	NPC243058
Remote Similarity	0.663	NPC203635
Remote Similarity	0.6597	NPC324786
Remote Similarity	0.6587	NPC323798
Remote Similarity	0.6576	NPC470317
Remote Similarity	0.6575	NPC471743
Remote Similarity	0.6571	NPC322644
Remote Similarity	0.6559	NPC90415
Remote Similarity	0.6557	NPC475685
Remote Similarity	0.6545	NPC472243
Remote Similarity	0.6545	NPC242933
Remote Similarity	0.6534	NPC475983
Remote Similarity	0.6524	NPC43218
Remote Similarity	0.6519	NPC475594
Remote Similarity	0.65	NPC477432
Remote Similarity	0.6497	NPC317758
Remote Similarity	0.6491	NPC144691
Remote Similarity	0.6484	NPC475607
Remote Similarity	0.6478	NPC58827
Remote Similarity	0.6478	NPC72473
Remote Similarity	0.6478	NPC307437
Remote Similarity	0.6467	NPC472241
Remote Similarity	0.6463	NPC37584
Remote Similarity	0.6448	NPC474081
Remote Similarity	0.6437	NPC114808
Remote Similarity	0.6436	NPC473815
Remote Similarity	0.6425	NPC182131
Remote Similarity	0.6414	NPC291426
Remote Similarity	0.6407	NPC316202
Remote Similarity	0.6406	NPC476257
Remote Similarity	0.6406	NPC476206
Remote Similarity	0.6406	NPC476256
Remote Similarity	0.6406	NPC476129
Remote Similarity	0.6406	NPC476212
Remote Similarity	0.6406	NPC476207
Remote Similarity	0.6406	NPC259791
Remote Similarity	0.6406	NPC476205
Remote Similarity	0.6405	NPC147957
Remote Similarity	0.6404	NPC204867
Remote Similarity	0.6373	NPC476218
Remote Similarity	0.6373	NPC108804
Remote Similarity	0.6368	NPC313293
Remote Similarity	0.6353	NPC472242
Remote Similarity	0.6352	NPC470343
Remote Similarity	0.6352	NPC472244
Remote Similarity	0.6339	NPC303225
Remote Similarity	0.6335	NPC150863
Remote Similarity	0.6333	NPC278887
Remote Similarity	0.6331	NPC314287
Remote Similarity	0.6324	NPC475761
Remote Similarity	0.6324	NPC474041
Remote Similarity	0.6316	NPC470579
Remote Similarity	0.6316	NPC478039
Remote Similarity	0.6304	NPC84347
Remote Similarity	0.6304	NPC8467
Remote Similarity	0.6296	NPC194562
Remote Similarity	0.6296	NPC160381
Remote Similarity	0.6287	NPC319645
Remote Similarity	0.6287	NPC83214
Remote Similarity	0.6279	NPC254798
Remote Similarity	0.6275	NPC471318
Remote Similarity	0.6272	NPC301702
Remote Similarity	0.6263	NPC278434
Remote Similarity	0.6256	NPC90229
Remote Similarity	0.625	NPC474926
Remote Similarity	0.6242	NPC172170
Remote Similarity	0.6242	NPC317564
Remote Similarity	0.6235	NPC259098
Remote Similarity	0.6235	NPC197680
Remote Similarity	0.6224	NPC474916
Remote Similarity	0.6213	NPC2823
Remote Similarity	0.6211	NPC194040
Remote Similarity	0.6207	NPC241392
Remote Similarity	0.6199	NPC477890
Remote Similarity	0.6199	NPC314186
Remote Similarity	0.6198	NPC83111
Remote Similarity	0.6196	NPC314431
Remote Similarity	0.6196	NPC472245
Remote Similarity	0.6196	NPC280807
Remote Similarity	0.6178	NPC206186
Remote Similarity	0.6167	NPC476231
Remote Similarity	0.6166	NPC92803
Remote Similarity	0.6158	NPC282103
Remote Similarity	0.6149	NPC325013
Remote Similarity	0.6146	NPC18890
Remote Similarity	0.6145	NPC103250
Remote Similarity	0.6145	NPC184437
Remote Similarity	0.6139	NPC477999
Remote Similarity	0.6131	NPC316574
Remote Similarity	0.6131	NPC471944
Remote Similarity	0.6131	NPC122553
Remote Similarity	0.6119	NPC314648
Remote Similarity	0.6114	NPC471195
Remote Similarity	0.6114	NPC471196
Remote Similarity	0.6108	NPC39679
Remote Similarity	0.6107	NPC105899
Remote Similarity	0.6101	NPC257490
Remote Similarity	0.6093	NPC318327
Remote Similarity	0.6089	NPC211525
Remote Similarity	0.6089	NPC153694
Remote Similarity	0.6081	NPC255676
Remote Similarity	0.6078	NPC66208
Remote Similarity	0.6077	NPC199737
Remote Similarity	0.6075	NPC470548
Remote Similarity	0.6066	NPC41717
Remote Similarity	0.6062	NPC268534
Remote Similarity	0.6062	NPC39818
Remote Similarity	0.6059	NPC314252
Remote Similarity	0.6059	NPC181526
Remote Similarity	0.6054	NPC318183
Remote Similarity	0.6053	NPC272375
Remote Similarity	0.6049	NPC4974
Remote Similarity	0.6042	NPC150308
Remote Similarity	0.6036	NPC316906
Remote Similarity	0.6036	NPC287358
Remote Similarity	0.6032	NPC298320
Remote Similarity	0.6024	NPC476689
Remote Similarity	0.6024	NPC476685
Remote Similarity	0.6024	NPC476687
Remote Similarity	0.6021	NPC207851
Remote Similarity	0.6019	NPC87413
Remote Similarity	0.6012	NPC300299
Remote Similarity	0.601	NPC314855
Remote Similarity	0.601	NPC313345
Remote Similarity	0.601	NPC313796
Remote Similarity	0.601	NPC315638
Remote Similarity	0.6	NPC138370
Remote Similarity	0.5988	NPC285394
Remote Similarity	0.5986	NPC217621
Remote Similarity	0.5986	NPC228435
Remote Similarity	0.598	NPC315545
Remote Similarity	0.598	NPC314297
Remote Similarity	0.5979	NPC274002
Remote Similarity	0.5979	NPC126515
Remote Similarity	0.5979	NPC472331
Remote Similarity	0.5979	NPC164340
Remote Similarity	0.5975	NPC226143
Remote Similarity	0.5975	NPC291962
Remote Similarity	0.5975	NPC177684
Remote Similarity	0.5973	NPC178681
Remote Similarity	0.5971	NPC309845
Remote Similarity	0.5967	NPC97380
Remote Similarity	0.5967	NPC243673
Remote Similarity	0.5967	NPC310403
Remote Similarity	0.5967	NPC148468
Remote Similarity	0.5967	NPC263709
Remote Similarity	0.5967	NPC63210
Remote Similarity	0.5962	NPC471741
Remote Similarity	0.5962	NPC205652
Remote Similarity	0.5959	NPC253423
Remote Similarity	0.5949	NPC144381
Remote Similarity	0.5939	NPC230403
Remote Similarity	0.5938	NPC279385
Remote Similarity	0.5938	NPC179605
Remote Similarity	0.5938	NPC112373
Remote Similarity	0.5938	NPC258531
Remote Similarity	0.5938	NPC161956
Remote Similarity	0.5936	NPC191310
Remote Similarity	0.5934	NPC93653
Remote Similarity	0.593	NPC141454
Remote Similarity	0.593	NPC471574
Remote Similarity	0.593	NPC85443
Remote Similarity	0.5926	NPC315631
Remote Similarity	0.5924	NPC470069
Remote Similarity	0.5924	NPC52059
Remote Similarity	0.5922	NPC471132
Remote Similarity	0.5918	NPC229242
Remote Similarity	0.5916	NPC475962
Remote Similarity	0.5914	NPC471778
Remote Similarity	0.5909	NPC313981
Remote Similarity	0.5906	NPC153007
Remote Similarity	0.5906	NPC25458
Remote Similarity	0.5906	NPC315224

Drug Structure

NPD1514 OpenBabel08211701082D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5981 -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 -3.4641 2.0000 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 0.0000 -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 -4.3301 0.5000 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 -4.3301 1.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -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 -5.1962 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 3 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003782
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	323.01
ALogP	1.8092
MLogP	2.45
XLogP	4.705
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	69.89
RO5 Violation	0