NPASS drugs

Drug Information

Drug ID:	NPD7853
Drug Name:	Farglitazar
Molecular Formula:	C34H30N2O5
Canonical SMILES:	OC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
Standard InCHI:	InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
Standard InCHIKey:	ZZCHHVUQYRMYLW-HKBQPEDESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7853

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	283
0.1-0.2	1606
0.2-0.3	7955
0.3-0.4	5017
0.4-0.5	10780
0.5-0.6	3686
0.6-0.7	1371
0.7-0.8	189
0.8-0.85	3
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	0.8114	NPC196718
Intermediate Similarity	0.8085	NPC161801
Intermediate Similarity	0.8035	NPC102593
Intermediate Similarity	0.7991	NPC323969
Intermediate Similarity	0.7965	NPC314633
Intermediate Similarity	0.7897	NPC477589
Intermediate Similarity	0.7897	NPC477587
Intermediate Similarity	0.783	NPC477586
Intermediate Similarity	0.783	NPC477588
Intermediate Similarity	0.783	NPC477585
Intermediate Similarity	0.783	NPC477590
Intermediate Similarity	0.7795	NPC196449
Intermediate Similarity	0.7795	NPC314222
Intermediate Similarity	0.7749	NPC194740
Intermediate Similarity	0.7718	NPC165964
Intermediate Similarity	0.7655	NPC322064
Intermediate Similarity	0.7625	NPC208522
Intermediate Similarity	0.7617	NPC329631
Intermediate Similarity	0.7597	NPC274640
Intermediate Similarity	0.7588	NPC184408
Intermediate Similarity	0.7573	NPC475844
Intermediate Similarity	0.7533	NPC477979
Intermediate Similarity	0.7532	NPC144452
Intermediate Similarity	0.7532	NPC474688
Intermediate Similarity	0.7532	NPC260434
Intermediate Similarity	0.7511	NPC39370
Intermediate Similarity	0.751	NPC316224
Intermediate Similarity	0.75	NPC473186
Intermediate Similarity	0.7489	NPC39500
Intermediate Similarity	0.7479	NPC473187
Intermediate Similarity	0.7479	NPC257851
Intermediate Similarity	0.7468	NPC284888
Intermediate Similarity	0.746	NPC258048
Intermediate Similarity	0.7457	NPC478141
Intermediate Similarity	0.7455	NPC321428
Intermediate Similarity	0.7447	NPC471762
Intermediate Similarity	0.7436	NPC319232
Intermediate Similarity	0.7436	NPC24370
Intermediate Similarity	0.7426	NPC49547
Intermediate Similarity	0.7417	NPC101350
Intermediate Similarity	0.7401	NPC87413
Intermediate Similarity	0.7401	NPC146418
Intermediate Similarity	0.7398	NPC67401
Intermediate Similarity	0.7375	NPC235685
Intermediate Similarity	0.7375	NPC240384
Intermediate Similarity	0.7373	NPC66777
Intermediate Similarity	0.7371	NPC225279
Intermediate Similarity	0.7364	NPC182222
Intermediate Similarity	0.7359	NPC303658
Intermediate Similarity	0.7355	NPC148889
Intermediate Similarity	0.735	NPC51388
Intermediate Similarity	0.7342	NPC95240
Intermediate Similarity	0.7331	NPC124920
Intermediate Similarity	0.7331	NPC118559
Intermediate Similarity	0.7331	NPC34580
Intermediate Similarity	0.7331	NPC304307
Intermediate Similarity	0.7328	NPC208084
Intermediate Similarity	0.7328	NPC315893
Intermediate Similarity	0.7328	NPC288987
Intermediate Similarity	0.7328	NPC316110
Intermediate Similarity	0.7328	NPC313587
Intermediate Similarity	0.7325	NPC187501
Intermediate Similarity	0.7322	NPC323752
Intermediate Similarity	0.7319	NPC179287
Intermediate Similarity	0.7311	NPC474701
Intermediate Similarity	0.7309	NPC471944
Intermediate Similarity	0.7306	NPC230403
Intermediate Similarity	0.7304	NPC118228
Intermediate Similarity	0.7304	NPC50562
Intermediate Similarity	0.7303	NPC15801
Intermediate Similarity	0.7301	NPC4687
Intermediate Similarity	0.73	NPC100547
Intermediate Similarity	0.7296	NPC472099
Intermediate Similarity	0.7293	NPC38237
Intermediate Similarity	0.7284	NPC131885
Intermediate Similarity	0.7281	NPC269367
Intermediate Similarity	0.728	NPC478083
Intermediate Similarity	0.728	NPC472589
Intermediate Similarity	0.728	NPC321592
Intermediate Similarity	0.728	NPC54803
Intermediate Similarity	0.7277	NPC122436
Intermediate Similarity	0.7277	NPC205372
Intermediate Similarity	0.7273	NPC67658
Intermediate Similarity	0.7269	NPC223409
Intermediate Similarity	0.7269	NPC322135
Intermediate Similarity	0.7269	NPC472588
Intermediate Similarity	0.7258	NPC473188
Intermediate Similarity	0.7257	NPC261251
Intermediate Similarity	0.7257	NPC186351
Intermediate Similarity	0.7257	NPC157931
Intermediate Similarity	0.7257	NPC74575
Intermediate Similarity	0.725	NPC323198
Intermediate Similarity	0.7246	NPC97746
Intermediate Similarity	0.7244	NPC132385
Intermediate Similarity	0.7241	NPC27041
Intermediate Similarity	0.7238	NPC14288
Intermediate Similarity	0.7231	NPC184680
Intermediate Similarity	0.7222	NPC174760
Intermediate Similarity	0.7222	NPC216369
Intermediate Similarity	0.7215	NPC214142
Intermediate Similarity	0.7211	NPC53534
Intermediate Similarity	0.721	NPC473041
Intermediate Similarity	0.7208	NPC477516
Intermediate Similarity	0.7205	NPC123839
Intermediate Similarity	0.7202	NPC470785
Intermediate Similarity	0.7198	NPC74969
Intermediate Similarity	0.7198	NPC152768
Intermediate Similarity	0.7198	NPC148183
Intermediate Similarity	0.7197	NPC326363
Intermediate Similarity	0.7193	NPC39679
Intermediate Similarity	0.7191	NPC198503
Intermediate Similarity	0.7189	NPC181081
Intermediate Similarity	0.7184	NPC124300
Intermediate Similarity	0.7181	NPC472286
Intermediate Similarity	0.7181	NPC472287
Intermediate Similarity	0.7179	NPC168209
Intermediate Similarity	0.7179	NPC298436
Intermediate Similarity	0.7177	NPC91868
Intermediate Similarity	0.7177	NPC63971
Intermediate Similarity	0.7176	NPC152620
Intermediate Similarity	0.7173	NPC21638
Intermediate Similarity	0.7172	NPC41501
Intermediate Similarity	0.7167	NPC312645
Intermediate Similarity	0.7167	NPC169402
Intermediate Similarity	0.7167	NPC305984
Intermediate Similarity	0.7155	NPC16066
Intermediate Similarity	0.7154	NPC291609
Intermediate Similarity	0.7149	NPC132642
Intermediate Similarity	0.7149	NPC249583
Intermediate Similarity	0.7149	NPC245055
Intermediate Similarity	0.7149	NPC150239
Intermediate Similarity	0.7149	NPC33064
Intermediate Similarity	0.7137	NPC132539
Intermediate Similarity	0.7137	NPC174576
Intermediate Similarity	0.7131	NPC470784
Intermediate Similarity	0.7131	NPC244543
Intermediate Similarity	0.7126	NPC185197
Intermediate Similarity	0.7124	NPC295898
Intermediate Similarity	0.7119	NPC280799
Intermediate Similarity	0.7118	NPC470280
Intermediate Similarity	0.7118	NPC266249
Intermediate Similarity	0.7113	NPC140296
Intermediate Similarity	0.7113	NPC478078
Intermediate Similarity	0.7107	NPC473105
Intermediate Similarity	0.7105	NPC300156
Intermediate Similarity	0.7103	NPC472435
Intermediate Similarity	0.7102	NPC475816
Intermediate Similarity	0.7097	NPC58209
Intermediate Similarity	0.7097	NPC310618
Intermediate Similarity	0.7091	NPC144381
Intermediate Similarity	0.7089	NPC216612
Intermediate Similarity	0.7089	NPC243633
Intermediate Similarity	0.7089	NPC175150
Intermediate Similarity	0.7082	NPC116238
Intermediate Similarity	0.7078	NPC325976
Intermediate Similarity	0.7076	NPC128115
Intermediate Similarity	0.7071	NPC470018
Intermediate Similarity	0.7066	NPC474192
Intermediate Similarity	0.7066	NPC475720
Intermediate Similarity	0.7064	NPC96321
Intermediate Similarity	0.7064	NPC247803
Intermediate Similarity	0.7063	NPC329982
Intermediate Similarity	0.7061	NPC82472
Intermediate Similarity	0.7059	NPC191489
Intermediate Similarity	0.7056	NPC78609
Intermediate Similarity	0.7056	NPC286195
Intermediate Similarity	0.7054	NPC227824
Intermediate Similarity	0.7051	NPC36405
Intermediate Similarity	0.7049	NPC272549
Intermediate Similarity	0.7042	NPC473185
Intermediate Similarity	0.7039	NPC89508
Intermediate Similarity	0.7039	NPC324361
Intermediate Similarity	0.7037	NPC141053
Intermediate Similarity	0.7034	NPC313804
Intermediate Similarity	0.7034	NPC473179
Intermediate Similarity	0.7034	NPC315804
Intermediate Similarity	0.7034	NPC74360
Intermediate Similarity	0.7032	NPC194040
Intermediate Similarity	0.7025	NPC475253
Intermediate Similarity	0.7021	NPC293151
Intermediate Similarity	0.702	NPC472436
Intermediate Similarity	0.702	NPC129897
Intermediate Similarity	0.7018	NPC317572
Intermediate Similarity	0.7017	NPC220851
Intermediate Similarity	0.7016	NPC315634
Intermediate Similarity	0.7016	NPC100734
Intermediate Similarity	0.7016	NPC88923
Intermediate Similarity	0.7016	NPC160100
Intermediate Similarity	0.7016	NPC188400
Intermediate Similarity	0.7012	NPC311906
Intermediate Similarity	0.7008	NPC34770
Intermediate Similarity	0.7008	NPC172355
Remote Similarity	0.6996	NPC308137
Remote Similarity	0.6996	NPC264176
Remote Similarity	0.6996	NPC314882
Remote Similarity	0.6996	NPC474428
Remote Similarity	0.6996	NPC475190
Remote Similarity	0.6996	NPC310211
Remote Similarity	0.6996	NPC94157
Remote Similarity	0.6983	NPC470020

Drug Structure

NPD7853 OpenBabel08211712032D 43 47 0 0 1 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 11.9750 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8410 -1.1636 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 8.5109 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -2.1636 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 11.9750 -0.6636 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 9.3769 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -1.1636 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 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 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 11.1090 -1.1636 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 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 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 0.8364 0.0000 C 0 0 1 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 0.5000 -0.8660 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 8.5109 0.3364 0.0000 N 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 10.2429 0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5109 2.3364 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 9.3769 0.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 1.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 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 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 28 2 0 0 0 0 15 30 2 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 27 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 23 29 2 0 0 0 0 23 41 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 40 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 36 1 0 0 0 0 30 35 1 0 0 0 0 31 22 1 1 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 37 2 0 0 0 0 33 36 2 0 0 0 0 33 41 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 42 1 0 0 0 0 39 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC007102
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	170364
ChEBI
CAS Number

Drug Properties

Molecular Weight	546.22
ALogP	-1.1638
MLogP	4.43
XLogP	10.541
HDA	5
HBD	2
Rotatable Bonds	14
TPSA	101.66
RO5 Violation	2