NPASS drugs

Drug Information

Drug ID:	NPD4301
Drug Name:	Talniflumate
Molecular Formula:	C21H13F3N2O4
Canonical SMILES:	O=C(c1cccnc1Nc1cccc(c1)C(F)(F)F)OC1OC(=O)c2c1cccc2
Standard InCHI:	InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)
Standard InCHIKey:	ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4301

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	333
0.1-0.2	2197
0.2-0.3	9186
0.3-0.4	11132
0.4-0.5	5282
0.5-0.6	1934
0.6-0.7	787
0.7-0.8	39
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	0.771	NPC243850
Intermediate Similarity	0.7339	NPC309498
Intermediate Similarity	0.7302	NPC103361
Intermediate Similarity	0.7299	NPC138370
Intermediate Similarity	0.7277	NPC135950
Intermediate Similarity	0.7273	NPC116622
Intermediate Similarity	0.7241	NPC249614
Intermediate Similarity	0.7215	NPC289086
Intermediate Similarity	0.7207	NPC123839
Intermediate Similarity	0.7157	NPC107287
Intermediate Similarity	0.7156	NPC4421
Intermediate Similarity	0.7143	NPC282103
Intermediate Similarity	0.7143	NPC118940
Intermediate Similarity	0.7137	NPC212768
Intermediate Similarity	0.7137	NPC6576
Intermediate Similarity	0.7137	NPC75600
Intermediate Similarity	0.7137	NPC473089
Intermediate Similarity	0.7137	NPC473115
Intermediate Similarity	0.7137	NPC158020
Intermediate Similarity	0.7118	NPC477903
Intermediate Similarity	0.7117	NPC266249
Intermediate Similarity	0.71	NPC477900
Intermediate Similarity	0.71	NPC477899
Intermediate Similarity	0.7087	NPC477788
Intermediate Similarity	0.708	NPC264674
Intermediate Similarity	0.7074	NPC477901
Intermediate Similarity	0.7067	NPC323551
Intermediate Similarity	0.7067	NPC280473
Intermediate Similarity	0.7042	NPC44354
Intermediate Similarity	0.7035	NPC41724
Intermediate Similarity	0.7035	NPC51008
Intermediate Similarity	0.7031	NPC84815
Intermediate Similarity	0.7031	NPC301368
Intermediate Similarity	0.7018	NPC474916
Intermediate Similarity	0.7018	NPC471016
Intermediate Similarity	0.7013	NPC235364
Intermediate Similarity	0.7013	NPC127026
Intermediate Similarity	0.7013	NPC127720
Intermediate Similarity	0.7009	NPC472752
Remote Similarity	0.6996	NPC473506
Remote Similarity	0.6987	NPC62367
Remote Similarity	0.6983	NPC471980
Remote Similarity	0.6983	NPC76565
Remote Similarity	0.6983	NPC250807
Remote Similarity	0.6983	NPC57797
Remote Similarity	0.6974	NPC42678
Remote Similarity	0.6974	NPC470306
Remote Similarity	0.6974	NPC477907
Remote Similarity	0.6974	NPC477909
Remote Similarity	0.6966	NPC476110
Remote Similarity	0.6966	NPC475600
Remote Similarity	0.6966	NPC122968
Remote Similarity	0.6966	NPC328186
Remote Similarity	0.6966	NPC475631
Remote Similarity	0.6966	NPC228377
Remote Similarity	0.6966	NPC87152
Remote Similarity	0.6966	NPC477787
Remote Similarity	0.6957	NPC216428
Remote Similarity	0.6955	NPC470279
Remote Similarity	0.6954	NPC112741
Remote Similarity	0.6953	NPC477902
Remote Similarity	0.6953	NPC475137
Remote Similarity	0.6953	NPC473850
Remote Similarity	0.6953	NPC475498
Remote Similarity	0.6953	NPC26881
Remote Similarity	0.6949	NPC316841
Remote Similarity	0.6949	NPC475596
Remote Similarity	0.6949	NPC475303
Remote Similarity	0.6943	NPC471014
Remote Similarity	0.6943	NPC6981
Remote Similarity	0.6943	NPC475408
Remote Similarity	0.6941	NPC67288
Remote Similarity	0.6936	NPC470486
Remote Similarity	0.6936	NPC471190
Remote Similarity	0.6936	NPC475644
Remote Similarity	0.6936	NPC471977
Remote Similarity	0.6934	NPC285923
Remote Similarity	0.6933	NPC327769
Remote Similarity	0.692	NPC30456
Remote Similarity	0.6916	NPC278434
Remote Similarity	0.6916	NPC476467
Remote Similarity	0.6916	NPC111732
Remote Similarity	0.6913	NPC144779
Remote Similarity	0.6913	NPC294579
Remote Similarity	0.6912	NPC103230
Remote Similarity	0.6909	NPC123395
Remote Similarity	0.6907	NPC91125
Remote Similarity	0.69	NPC207531
Remote Similarity	0.69	NPC36405
Remote Similarity	0.6897	NPC477912
Remote Similarity	0.6894	NPC124029
Remote Similarity	0.6894	NPC146824
Remote Similarity	0.6894	NPC211920
Remote Similarity	0.6889	NPC470190
Remote Similarity	0.6889	NPC63041
Remote Similarity	0.6886	NPC165837
Remote Similarity	0.688	NPC328154
Remote Similarity	0.688	NPC233727
Remote Similarity	0.6878	NPC292416
Remote Similarity	0.6878	NPC473689
Remote Similarity	0.6875	NPC191310
Remote Similarity	0.6875	NPC82053
Remote Similarity	0.6864	NPC320748
Remote Similarity	0.6864	NPC475362
Remote Similarity	0.6864	NPC324245
Remote Similarity	0.6862	NPC475406
Remote Similarity	0.6858	NPC472550
Remote Similarity	0.6858	NPC48042
Remote Similarity	0.6858	NPC304179
Remote Similarity	0.6852	NPC469489
Remote Similarity	0.6849	NPC244839
Remote Similarity	0.6849	NPC320324
Remote Similarity	0.6849	NPC319880
Remote Similarity	0.6842	NPC472553
Remote Similarity	0.684	NPC187494
Remote Similarity	0.684	NPC319556
Remote Similarity	0.6833	NPC327904
Remote Similarity	0.6833	NPC38959
Remote Similarity	0.6826	NPC62844
Remote Similarity	0.6826	NPC193361
Remote Similarity	0.6825	NPC164340
Remote Similarity	0.6822	NPC475601
Remote Similarity	0.6822	NPC14116
Remote Similarity	0.6822	NPC285411
Remote Similarity	0.6822	NPC74575
Remote Similarity	0.682	NPC237702
Remote Similarity	0.681	NPC472555
Remote Similarity	0.6807	NPC96801
Remote Similarity	0.6807	NPC477906
Remote Similarity	0.6807	NPC150698
Remote Similarity	0.6802	NPC79223
Remote Similarity	0.68	NPC314855
Remote Similarity	0.68	NPC313345
Remote Similarity	0.68	NPC313796
Remote Similarity	0.68	NPC315638
Remote Similarity	0.6798	NPC470189
Remote Similarity	0.6798	NPC40919
Remote Similarity	0.6797	NPC477908
Remote Similarity	0.6797	NPC206343
Remote Similarity	0.6793	NPC311196
Remote Similarity	0.6793	NPC134384
Remote Similarity	0.6792	NPC475426
Remote Similarity	0.6792	NPC35208
Remote Similarity	0.6792	NPC170751
Remote Similarity	0.6791	NPC160381
Remote Similarity	0.6783	NPC477979
Remote Similarity	0.678	NPC148860
Remote Similarity	0.6778	NPC49547
Remote Similarity	0.6778	NPC213143
Remote Similarity	0.6776	NPC207851
Remote Similarity	0.6773	NPC109922
Remote Similarity	0.6771	NPC32451
Remote Similarity	0.6771	NPC328559
Remote Similarity	0.677	NPC314297
Remote Similarity	0.677	NPC475835
Remote Similarity	0.677	NPC315545
Remote Similarity	0.6769	NPC244856
Remote Similarity	0.6766	NPC229893
Remote Similarity	0.6754	NPC470020
Remote Similarity	0.6753	NPC62995
Remote Similarity	0.6753	NPC477910
Remote Similarity	0.6749	NPC253482
Remote Similarity	0.6746	NPC273532
Remote Similarity	0.6742	NPC329024
Remote Similarity	0.6739	NPC306644
Remote Similarity	0.6739	NPC236424
Remote Similarity	0.6735	NPC475648
Remote Similarity	0.673	NPC476419
Remote Similarity	0.6727	NPC202812
Remote Similarity	0.6724	NPC471197
Remote Similarity	0.6723	NPC471762
Remote Similarity	0.6723	NPC477911
Remote Similarity	0.6712	NPC59033
Remote Similarity	0.6712	NPC55493
Remote Similarity	0.6712	NPC317672
Remote Similarity	0.671	NPC228331
Remote Similarity	0.671	NPC319128
Remote Similarity	0.671	NPC274842
Remote Similarity	0.6709	NPC470018
Remote Similarity	0.6709	NPC472762
Remote Similarity	0.6708	NPC469748
Remote Similarity	0.67	NPC263455
Remote Similarity	0.6697	NPC245916
Remote Similarity	0.6697	NPC83111
Remote Similarity	0.6696	NPC471944
Remote Similarity	0.6696	NPC156044
Remote Similarity	0.6695	NPC471198
Remote Similarity	0.6681	NPC314834
Remote Similarity	0.6681	NPC309845
Remote Similarity	0.6681	NPC177996
Remote Similarity	0.6681	NPC157931
Remote Similarity	0.6681	NPC471192
Remote Similarity	0.6681	NPC132539
Remote Similarity	0.6681	NPC147983
Remote Similarity	0.668	NPC22481
Remote Similarity	0.668	NPC74619
Remote Similarity	0.6667	NPC74360
Remote Similarity	0.6667	NPC260434
Remote Similarity	0.6653	NPC253675
Remote Similarity	0.6653	NPC66777

Drug Structure

NPD4301 OpenBabel08211705262D 31 34 0 0 1 0 0 0 0 0999 V2000 0.1910 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 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 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8417 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 1.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 2.2728 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 0.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 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 1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 25 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 2 0 0 0 0 18 29 1 0 0 0 0 19 28 2 0 0 0 0 19 30 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09295
ChEMBL	CHEMBL1081506
IUPHAR/BPS
PharmaGKB
KEGG Drug	D02701
PubChem CID
ChEBI	91991
CAS Number	66898-62-2

Drug Properties

Molecular Weight	414.08
ALogP	0.6277
MLogP	2.78
XLogP	6.912
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	77.52
RO5 Violation	1