NPASS drugs

Drug Information

Drug ID:	NPD3354
Drug Name:	Indeglitazar
Molecular Formula:	C19H19NO6S
Canonical SMILES:	COc1ccc(cc1)S(=O)(=O)n1cc(c2c1ccc(c2)OC)CCC(=O)O
Standard InCHI:	InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
Standard InCHIKey:	YMPALHOKRBVHOJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3354

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	281
0.1-0.2	1797
0.2-0.3	8765
0.3-0.4	3894
0.4-0.5	12286
0.5-0.6	2353
0.6-0.7	1267
0.7-0.8	245
0.8-0.85	2
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	0.8077	NPC193238
Intermediate Similarity	0.802	NPC307963
Intermediate Similarity	0.7941	NPC251090
Intermediate Similarity	0.7874	NPC213308
Intermediate Similarity	0.7874	NPC315491
Intermediate Similarity	0.7874	NPC45459
Intermediate Similarity	0.7871	NPC76748
Intermediate Similarity	0.785	NPC266931
Intermediate Similarity	0.7844	NPC60621
Intermediate Similarity	0.7833	NPC92111
Intermediate Similarity	0.7822	NPC296527
Intermediate Similarity	0.782	NPC88008
Intermediate Similarity	0.7816	NPC156704
Intermediate Similarity	0.7804	NPC472098
Intermediate Similarity	0.7762	NPC475774
Intermediate Similarity	0.7709	NPC15801
Intermediate Similarity	0.7689	NPC300156
Intermediate Similarity	0.7671	NPC74360
Intermediate Similarity	0.7626	NPC96321
Intermediate Similarity	0.7621	NPC99666
Intermediate Similarity	0.7619	NPC176538
Intermediate Similarity	0.7617	NPC82548
Intermediate Similarity	0.7557	NPC472099
Intermediate Similarity	0.7546	NPC470020
Intermediate Similarity	0.7546	NPC471304
Intermediate Similarity	0.7536	NPC195268
Intermediate Similarity	0.7536	NPC133140
Intermediate Similarity	0.7536	NPC234197
Intermediate Similarity	0.7533	NPC474192
Intermediate Similarity	0.7533	NPC475720
Intermediate Similarity	0.7512	NPC208284
Intermediate Similarity	0.75	NPC314002
Intermediate Similarity	0.7488	NPC321428
Intermediate Similarity	0.7477	NPC264166
Intermediate Similarity	0.7477	NPC274291
Intermediate Similarity	0.7477	NPC47059
Intermediate Similarity	0.7477	NPC118832
Intermediate Similarity	0.7477	NPC165349
Intermediate Similarity	0.7477	NPC329708
Intermediate Similarity	0.7463	NPC171171
Intermediate Similarity	0.7451	NPC204717
Intermediate Similarity	0.7443	NPC236668
Intermediate Similarity	0.7442	NPC45190
Intermediate Similarity	0.7409	NPC146976
Intermediate Similarity	0.7407	NPC53344
Intermediate Similarity	0.7407	NPC313189
Intermediate Similarity	0.7406	NPC476582
Intermediate Similarity	0.7406	NPC4071
Intermediate Similarity	0.7406	NPC476578
Intermediate Similarity	0.7402	NPC220765
Intermediate Similarity	0.7402	NPC176127
Intermediate Similarity	0.7399	NPC276657
Intermediate Similarity	0.7397	NPC316981
Intermediate Similarity	0.7393	NPC77555
Intermediate Similarity	0.7393	NPC90229
Intermediate Similarity	0.7381	NPC276517
Intermediate Similarity	0.7376	NPC469928
Intermediate Similarity	0.7373	NPC476465
Intermediate Similarity	0.7371	NPC477019
Intermediate Similarity	0.7366	NPC280799
Intermediate Similarity	0.7361	NPC472111
Intermediate Similarity	0.7352	NPC87413
Intermediate Similarity	0.7349	NPC476098
Intermediate Similarity	0.7339	NPC475816
Intermediate Similarity	0.7325	NPC311906
Intermediate Similarity	0.7324	NPC280714
Intermediate Similarity	0.7321	NPC54066
Intermediate Similarity	0.7318	NPC202768
Intermediate Similarity	0.7318	NPC112206
Intermediate Similarity	0.7318	NPC296482
Intermediate Similarity	0.7318	NPC53069
Intermediate Similarity	0.7318	NPC202605
Intermediate Similarity	0.7316	NPC253675
Intermediate Similarity	0.7315	NPC285558
Intermediate Similarity	0.7315	NPC36229
Intermediate Similarity	0.7315	NPC476581
Intermediate Similarity	0.7315	NPC16452
Intermediate Similarity	0.7313	NPC319232
Intermediate Similarity	0.7313	NPC24370
Intermediate Similarity	0.7309	NPC184408
Intermediate Similarity	0.7306	NPC11464
Intermediate Similarity	0.7297	NPC148183
Intermediate Similarity	0.7297	NPC152768
Intermediate Similarity	0.7294	NPC171787
Intermediate Similarity	0.7291	NPC184964
Intermediate Similarity	0.7289	NPC473317
Intermediate Similarity	0.7285	NPC476287
Intermediate Similarity	0.7273	NPC220852
Intermediate Similarity	0.7269	NPC223427
Intermediate Similarity	0.7269	NPC125597
Intermediate Similarity	0.7248	NPC135549
Intermediate Similarity	0.7248	NPC4687
Intermediate Similarity	0.7246	NPC282103
Intermediate Similarity	0.724	NPC219087
Intermediate Similarity	0.7237	NPC470018
Intermediate Similarity	0.7235	NPC475070
Intermediate Similarity	0.7232	NPC204446
Intermediate Similarity	0.7232	NPC473041
Intermediate Similarity	0.723	NPC267928
Intermediate Similarity	0.7227	NPC188420
Intermediate Similarity	0.7227	NPC309845
Intermediate Similarity	0.7222	NPC211813
Intermediate Similarity	0.7212	NPC235684
Intermediate Similarity	0.7209	NPC315957
Intermediate Similarity	0.7207	NPC39500
Intermediate Similarity	0.7207	NPC149471
Intermediate Similarity	0.7207	NPC271215
Intermediate Similarity	0.72	NPC193267
Intermediate Similarity	0.72	NPC213530
Intermediate Similarity	0.7189	NPC476138
Intermediate Similarity	0.7189	NPC245816
Intermediate Similarity	0.7186	NPC260434
Intermediate Similarity	0.7183	NPC13880
Intermediate Similarity	0.7182	NPC174758
Intermediate Similarity	0.7182	NPC174672
Intermediate Similarity	0.7181	NPC16352
Intermediate Similarity	0.7179	NPC285343
Intermediate Similarity	0.7176	NPC232727
Intermediate Similarity	0.7176	NPC31930
Intermediate Similarity	0.7174	NPC274640
Intermediate Similarity	0.7172	NPC216369
Intermediate Similarity	0.7169	NPC193777
Intermediate Similarity	0.7168	NPC174760
Intermediate Similarity	0.7164	NPC78020
Intermediate Similarity	0.7163	NPC287437
Intermediate Similarity	0.7162	NPC251160
Intermediate Similarity	0.7162	NPC171409
Intermediate Similarity	0.7162	NPC264176
Intermediate Similarity	0.7162	NPC96405
Intermediate Similarity	0.7156	NPC303658
Intermediate Similarity	0.7149	NPC122436
Intermediate Similarity	0.7149	NPC329982
Intermediate Similarity	0.7149	NPC322482
Intermediate Similarity	0.7149	NPC5145
Intermediate Similarity	0.7143	NPC135887
Intermediate Similarity	0.7143	NPC199277
Intermediate Similarity	0.7143	NPC170114
Intermediate Similarity	0.7137	NPC310118
Intermediate Similarity	0.7137	NPC295228
Intermediate Similarity	0.7136	NPC131017
Intermediate Similarity	0.7136	NPC39679
Intermediate Similarity	0.7131	NPC473540
Intermediate Similarity	0.713	NPC74575
Intermediate Similarity	0.713	NPC329793
Intermediate Similarity	0.7129	NPC315555
Intermediate Similarity	0.7124	NPC323752
Intermediate Similarity	0.7124	NPC22481
Intermediate Similarity	0.7122	NPC111275
Intermediate Similarity	0.7116	NPC127085
Intermediate Similarity	0.7111	NPC169402
Intermediate Similarity	0.7108	NPC312872
Intermediate Similarity	0.7105	NPC144452
Intermediate Similarity	0.7105	NPC210434
Intermediate Similarity	0.7105	NPC118121
Intermediate Similarity	0.7098	NPC470549
Intermediate Similarity	0.7098	NPC118228
Intermediate Similarity	0.7098	NPC235076
Intermediate Similarity	0.7093	NPC174049
Intermediate Similarity	0.7089	NPC210296
Intermediate Similarity	0.7089	NPC148889
Intermediate Similarity	0.7089	NPC477066
Intermediate Similarity	0.7087	NPC213468
Intermediate Similarity	0.7085	NPC26679
Intermediate Similarity	0.7085	NPC207020
Intermediate Similarity	0.7082	NPC49547
Intermediate Similarity	0.708	NPC100079
Intermediate Similarity	0.708	NPC46561
Intermediate Similarity	0.708	NPC264285
Intermediate Similarity	0.708	NPC23614
Intermediate Similarity	0.708	NPC478013
Intermediate Similarity	0.7078	NPC210256
Intermediate Similarity	0.7075	NPC138370
Intermediate Similarity	0.7073	NPC267885
Intermediate Similarity	0.7072	NPC123976
Intermediate Similarity	0.7072	NPC167860
Intermediate Similarity	0.7071	NPC26850
Intermediate Similarity	0.7071	NPC208522
Intermediate Similarity	0.7071	NPC78609
Intermediate Similarity	0.707	NPC243834
Intermediate Similarity	0.707	NPC70956
Intermediate Similarity	0.707	NPC272483
Intermediate Similarity	0.7069	NPC278525
Intermediate Similarity	0.7069	NPC24019
Intermediate Similarity	0.7067	NPC36405
Intermediate Similarity	0.7067	NPC8022
Intermediate Similarity	0.7067	NPC470799
Intermediate Similarity	0.7064	NPC108342
Intermediate Similarity	0.7064	NPC476874
Intermediate Similarity	0.7064	NPC470017
Intermediate Similarity	0.7062	NPC321708
Intermediate Similarity	0.7059	NPC287208
Intermediate Similarity	0.7059	NPC478082
Intermediate Similarity	0.7059	NPC478081
Intermediate Similarity	0.7059	NPC477067
Intermediate Similarity	0.7056	NPC110151
Intermediate Similarity	0.7056	NPC478078
Intermediate Similarity	0.7056	NPC146724
Intermediate Similarity	0.7056	NPC157931
Intermediate Similarity	0.7054	NPC74562
Intermediate Similarity	0.7054	NPC478074

Drug Structure

NPD3354 OpenBabel08211703112D 28 30 0 0 0 0 0 0 0 0999 V2000 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 3.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 4.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 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 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 3.0741 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 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 5.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 5.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 4.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 3.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 5.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 2 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 24 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002863
DrugBank	DB07724
ChEMBL	CHEMBL1232583
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11395145
ChEBI
CAS Number	835619-41-5

Drug Properties

Molecular Weight	389.09
ALogP	-1.1827
MLogP	2.67
XLogP	2.623
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	103.21
RO5 Violation	0