NPASS drugs

Drug Information

Drug ID:	NPD3349
Drug Name:	Talampanel
Molecular Formula:	C19H19N3O3
Canonical SMILES:	Nc1ccc(cc1)C1=NN(C(=O)C)[C@@H](Cc2c1cc1OCOc1c2)C
Standard InCHI:	InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1
Standard InCHIKey:	JACAAXNEHGBPOQ-LLVKDONJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3349

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	285
0.1-0.2	1489
0.2-0.3	8300
0.3-0.4	4349
0.4-0.5	9846
0.5-0.6	5387
0.6-0.7	1119
0.7-0.8	115
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	0.7709	NPC24954
Intermediate Similarity	0.7596	NPC241055
Intermediate Similarity	0.7586	NPC475959
Intermediate Similarity	0.7449	NPC71124
Intermediate Similarity	0.7421	NPC249405
Intermediate Similarity	0.7391	NPC86144
Intermediate Similarity	0.7391	NPC304659
Intermediate Similarity	0.7337	NPC168409
Intermediate Similarity	0.7337	NPC231198
Intermediate Similarity	0.7333	NPC138487
Intermediate Similarity	0.7333	NPC93593
Intermediate Similarity	0.7333	NPC254957
Intermediate Similarity	0.7333	NPC216459
Intermediate Similarity	0.7333	NPC41178
Intermediate Similarity	0.7323	NPC5374
Intermediate Similarity	0.7318	NPC233029
Intermediate Similarity	0.7318	NPC210148
Intermediate Similarity	0.7302	NPC287588
Intermediate Similarity	0.7293	NPC146288
Intermediate Similarity	0.7283	NPC189470
Intermediate Similarity	0.7268	NPC232924
Intermediate Similarity	0.7268	NPC312531
Intermediate Similarity	0.7268	NPC306902
Intermediate Similarity	0.7268	NPC160298
Intermediate Similarity	0.7268	NPC266753
Intermediate Similarity	0.7268	NPC477559
Intermediate Similarity	0.7264	NPC207971
Intermediate Similarity	0.7236	NPC212163
Intermediate Similarity	0.7228	NPC268077
Intermediate Similarity	0.7225	NPC314682
Intermediate Similarity	0.72	NPC477019
Intermediate Similarity	0.7198	NPC234392
Intermediate Similarity	0.7198	NPC31311
Intermediate Similarity	0.7196	NPC228040
Intermediate Similarity	0.7188	NPC179704
Intermediate Similarity	0.7184	NPC213206
Intermediate Similarity	0.7184	NPC188163
Intermediate Similarity	0.7184	NPC474915
Intermediate Similarity	0.7184	NPC328750
Intermediate Similarity	0.7181	NPC6152
Intermediate Similarity	0.7179	NPC474904
Intermediate Similarity	0.7179	NPC296742
Intermediate Similarity	0.7167	NPC476568
Intermediate Similarity	0.7165	NPC69213
Intermediate Similarity	0.7164	NPC295676
Intermediate Similarity	0.7151	NPC60538
Intermediate Similarity	0.7151	NPC207824
Intermediate Similarity	0.7151	NPC7018
Intermediate Similarity	0.7151	NPC225774
Intermediate Similarity	0.7143	NPC78733
Intermediate Similarity	0.7128	NPC224293
Intermediate Similarity	0.7127	NPC148898
Intermediate Similarity	0.712	NPC477080
Intermediate Similarity	0.712	NPC111485
Intermediate Similarity	0.712	NPC216816
Intermediate Similarity	0.7114	NPC234197
Intermediate Similarity	0.7113	NPC116007
Intermediate Similarity	0.7112	NPC24264
Intermediate Similarity	0.7112	NPC476432
Intermediate Similarity	0.7112	NPC219341
Intermediate Similarity	0.7111	NPC223125
Intermediate Similarity	0.711	NPC253429
Intermediate Similarity	0.711	NPC252107
Intermediate Similarity	0.7105	NPC285941
Intermediate Similarity	0.7092	NPC112676
Intermediate Similarity	0.7092	NPC237579
Intermediate Similarity	0.709	NPC152212
Intermediate Similarity	0.7074	NPC298979
Intermediate Similarity	0.7074	NPC247389
Intermediate Similarity	0.7073	NPC313189
Intermediate Similarity	0.7072	NPC277669
Intermediate Similarity	0.7072	NPC76213
Intermediate Similarity	0.7062	NPC102760
Intermediate Similarity	0.7059	NPC167546
Intermediate Similarity	0.7059	NPC156728
Intermediate Similarity	0.7059	NPC238530
Intermediate Similarity	0.7059	NPC244606
Intermediate Similarity	0.7059	NPC16805
Intermediate Similarity	0.7059	NPC276944
Intermediate Similarity	0.7059	NPC232514
Intermediate Similarity	0.7059	NPC302527
Intermediate Similarity	0.7052	NPC99078
Intermediate Similarity	0.7049	NPC76079
Intermediate Similarity	0.7047	NPC267408
Intermediate Similarity	0.7041	NPC169387
Intermediate Similarity	0.7041	NPC477259
Intermediate Similarity	0.7033	NPC223124
Intermediate Similarity	0.7031	NPC112575
Intermediate Similarity	0.7031	NPC283810
Intermediate Similarity	0.7031	NPC85613
Intermediate Similarity	0.7027	NPC106786
Intermediate Similarity	0.7026	NPC204385
Intermediate Similarity	0.7022	NPC185838
Intermediate Similarity	0.7022	NPC145304
Intermediate Similarity	0.702	NPC475597
Intermediate Similarity	0.702	NPC473716
Intermediate Similarity	0.702	NPC79213
Intermediate Similarity	0.7017	NPC13397
Intermediate Similarity	0.7016	NPC4669
Intermediate Similarity	0.7015	NPC193906
Intermediate Similarity	0.7015	NPC23080
Intermediate Similarity	0.7011	NPC126519
Intermediate Similarity	0.7011	NPC170503
Intermediate Similarity	0.7011	NPC248505
Intermediate Similarity	0.7011	NPC470707
Intermediate Similarity	0.7011	NPC220923
Intermediate Similarity	0.7011	NPC203784
Intermediate Similarity	0.7011	NPC95366
Intermediate Similarity	0.701	NPC473460
Intermediate Similarity	0.701	NPC32413
Intermediate Similarity	0.701	NPC474506
Intermediate Similarity	0.7006	NPC136860
Intermediate Similarity	0.7006	NPC476567
Intermediate Similarity	0.7006	NPC128019
Intermediate Similarity	0.7005	NPC59567
Remote Similarity	0.6995	NPC206201
Remote Similarity	0.6995	NPC23219
Remote Similarity	0.6995	NPC292003
Remote Similarity	0.6994	NPC73883
Remote Similarity	0.6994	NPC277042
Remote Similarity	0.6994	NPC255817
Remote Similarity	0.6994	NPC136330
Remote Similarity	0.6994	NPC230698
Remote Similarity	0.6994	NPC251454
Remote Similarity	0.6994	NPC196609
Remote Similarity	0.6994	NPC205178
Remote Similarity	0.6994	NPC11147
Remote Similarity	0.6986	NPC202768
Remote Similarity	0.6986	NPC53069
Remote Similarity	0.6986	NPC296482
Remote Similarity	0.6986	NPC251160
Remote Similarity	0.6984	NPC210918
Remote Similarity	0.6979	NPC477558
Remote Similarity	0.6976	NPC473422
Remote Similarity	0.6974	NPC116284
Remote Similarity	0.6961	NPC219162
Remote Similarity	0.6959	NPC470879
Remote Similarity	0.6959	NPC258695
Remote Similarity	0.6957	NPC80129
Remote Similarity	0.6957	NPC187022
Remote Similarity	0.6954	NPC137172
Remote Similarity	0.6954	NPC145446
Remote Similarity	0.695	NPC29472
Remote Similarity	0.6944	NPC179825
Remote Similarity	0.6944	NPC321505
Remote Similarity	0.6944	NPC16107
Remote Similarity	0.6944	NPC51957
Remote Similarity	0.6944	NPC210437
Remote Similarity	0.6944	NPC476144
Remote Similarity	0.6944	NPC106295
Remote Similarity	0.6944	NPC191376
Remote Similarity	0.6943	NPC265383
Remote Similarity	0.6943	NPC5167
Remote Similarity	0.6939	NPC83511
Remote Similarity	0.6939	NPC135772
Remote Similarity	0.6936	NPC167096
Remote Similarity	0.6935	NPC195268
Remote Similarity	0.6935	NPC133140
Remote Similarity	0.6934	NPC313327
Remote Similarity	0.6923	NPC312918
Remote Similarity	0.6923	NPC476574
Remote Similarity	0.6923	NPC155442
Remote Similarity	0.6923	NPC477561
Remote Similarity	0.6919	NPC55470
Remote Similarity	0.6919	NPC118419
Remote Similarity	0.6914	NPC225745
Remote Similarity	0.6908	NPC135549
Remote Similarity	0.6907	NPC260118
Remote Similarity	0.6907	NPC190461
Remote Similarity	0.6907	NPC121400
Remote Similarity	0.6906	NPC147390
Remote Similarity	0.6906	NPC135538
Remote Similarity	0.6906	NPC24233
Remote Similarity	0.6906	NPC246587
Remote Similarity	0.6906	NPC476571
Remote Similarity	0.6906	NPC428
Remote Similarity	0.6906	NPC7467
Remote Similarity	0.6902	NPC477564
Remote Similarity	0.6902	NPC2295
Remote Similarity	0.69	NPC302001
Remote Similarity	0.6898	NPC97072
Remote Similarity	0.6898	NPC215829
Remote Similarity	0.6897	NPC96406
Remote Similarity	0.6897	NPC180647
Remote Similarity	0.6895	NPC474324
Remote Similarity	0.6895	NPC57812
Remote Similarity	0.6891	NPC287152
Remote Similarity	0.6888	NPC473007
Remote Similarity	0.6885	NPC326316
Remote Similarity	0.6885	NPC81733
Remote Similarity	0.6882	NPC172403
Remote Similarity	0.6879	NPC160692
Remote Similarity	0.6878	NPC306669
Remote Similarity	0.6875	NPC19520
Remote Similarity	0.6875	NPC149090
Remote Similarity	0.6872	NPC27887
Remote Similarity	0.6872	NPC311936
Remote Similarity	0.6872	NPC192939
Remote Similarity	0.6872	NPC215747
Remote Similarity	0.6868	NPC211296

Drug Structure

NPD3349 OpenBabel08211703112D 27 30 0 0 1 0 0 0 0 0999 V2000 1.5522 -0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 3.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 2.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 3.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 5.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 0.1490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2948 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 2.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 3.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 3.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 3.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 0.6802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 4.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 4.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 4.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9884 3.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 2 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 16 2 0 0 0 0 9 18 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 1 1 1 0 0 0 11 22 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001013
DrugBank	DB04982
ChEMBL	CHEMBL61872
IUPHAR/BPS
PharmaGKB
KEGG Drug	D02696
PubChem CID	164509
ChEBI	34992
CAS Number	161832-65-1

Drug Properties

Molecular Weight	337.14
ALogP	-1.7198
MLogP	2.89
XLogP	3.17
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	77.15
RO5 Violation	0