NPASS drugs

Drug Information

Drug ID:	NPD4673
Drug Name:	Enecadin
Molecular Formula:	C21H28FN3O
Canonical SMILES:	Fc1ccc(cc1)c1cc(OCCCCCN2CCCCC2)nc(n1)C
Standard InCHI:	InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3
Standard InCHIKey:	SZSHJTJCJOWMHM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4673

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	498
0.1-0.2	3905
0.2-0.3	8860
0.3-0.4	9097
0.4-0.5	5709
0.5-0.6	2311
0.6-0.7	475
0.7-0.8	35
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	0.7923	NPC105758
Intermediate Similarity	0.7923	NPC476686
Intermediate Similarity	0.7923	NPC476688
Intermediate Similarity	0.7912	NPC278874
Intermediate Similarity	0.788	NPC208060
Intermediate Similarity	0.7725	NPC477891
Intermediate Similarity	0.7725	NPC144114
Intermediate Similarity	0.7668	NPC472289
Intermediate Similarity	0.7596	NPC224632
Intermediate Similarity	0.7589	NPC56271
Intermediate Similarity	0.7581	NPC164664
Intermediate Similarity	0.7556	NPC26872
Intermediate Similarity	0.7527	NPC26850
Intermediate Similarity	0.75	NPC177404
Intermediate Similarity	0.7382	NPC283152
Intermediate Similarity	0.7361	NPC187145
Intermediate Similarity	0.7222	NPC230805
Intermediate Similarity	0.7182	NPC160666
Intermediate Similarity	0.715	NPC288943
Intermediate Similarity	0.7143	NPC30540
Intermediate Similarity	0.7129	NPC475910
Intermediate Similarity	0.7122	NPC329793
Intermediate Similarity	0.7122	NPC329747
Intermediate Similarity	0.7115	NPC472111
Intermediate Similarity	0.7085	NPC254762
Intermediate Similarity	0.7073	NPC287437
Intermediate Similarity	0.7041	NPC222592
Intermediate Similarity	0.7041	NPC168486
Intermediate Similarity	0.7014	NPC469589
Intermediate Similarity	0.7013	NPC472031
Intermediate Similarity	0.7013	NPC472067
Intermediate Similarity	0.7013	NPC472066
Intermediate Similarity	0.701	NPC312872
Intermediate Similarity	0.7	NPC66083
Intermediate Similarity	0.7	NPC118511
Remote Similarity	0.6995	NPC264176
Remote Similarity	0.6995	NPC279401
Remote Similarity	0.6995	NPC471603
Remote Similarity	0.6995	NPC79293
Remote Similarity	0.6986	NPC16452
Remote Similarity	0.6986	NPC36229
Remote Similarity	0.6986	NPC476581
Remote Similarity	0.6955	NPC471615
Remote Similarity	0.6948	NPC242923
Remote Similarity	0.6935	NPC84478
Remote Similarity	0.6935	NPC62069
Remote Similarity	0.6931	NPC84508
Remote Similarity	0.6926	NPC472068
Remote Similarity	0.6919	NPC118776
Remote Similarity	0.6916	NPC472098
Remote Similarity	0.6915	NPC315257
Remote Similarity	0.6908	NPC476582
Remote Similarity	0.6908	NPC4071
Remote Similarity	0.6908	NPC476578
Remote Similarity	0.6884	NPC469592
Remote Similarity	0.6884	NPC471080
Remote Similarity	0.6875	NPC11017
Remote Similarity	0.6872	NPC470164
Remote Similarity	0.6872	NPC323345
Remote Similarity	0.6866	NPC204385
Remote Similarity	0.6856	NPC476518
Remote Similarity	0.6842	NPC31930
Remote Similarity	0.683	NPC115595
Remote Similarity	0.6825	NPC264166
Remote Similarity	0.6825	NPC165349
Remote Similarity	0.6825	NPC274291
Remote Similarity	0.6825	NPC329708
Remote Similarity	0.6825	NPC47059
Remote Similarity	0.6825	NPC285558
Remote Similarity	0.6825	NPC118832
Remote Similarity	0.6822	NPC290689
Remote Similarity	0.6821	NPC121658
Remote Similarity	0.6821	NPC14651
Remote Similarity	0.682	NPC148183
Remote Similarity	0.682	NPC152768
Remote Similarity	0.6814	NPC469390
Remote Similarity	0.68	NPC176127
Remote Similarity	0.6794	NPC315957
Remote Similarity	0.6788	NPC471178
Remote Similarity	0.6786	NPC111624
Remote Similarity	0.678	NPC195268
Remote Similarity	0.678	NPC133140
Remote Similarity	0.6779	NPC72211
Remote Similarity	0.6766	NPC284559
Remote Similarity	0.6763	NPC70259
Remote Similarity	0.6759	NPC53069
Remote Similarity	0.6759	NPC112206
Remote Similarity	0.6759	NPC202768
Remote Similarity	0.6759	NPC296482
Remote Similarity	0.6759	NPC202605
Remote Similarity	0.6758	NPC469594
Remote Similarity	0.6757	NPC130570
Remote Similarity	0.675	NPC470474
Remote Similarity	0.6748	NPC289786
Remote Similarity	0.6744	NPC123976
Remote Similarity	0.6744	NPC167860
Remote Similarity	0.6736	NPC97367
Remote Similarity	0.6733	NPC42591
Remote Similarity	0.6732	NPC92111
Remote Similarity	0.673	NPC295898
Remote Similarity	0.6729	NPC476465
Remote Similarity	0.6729	NPC470931
Remote Similarity	0.6727	NPC308906
Remote Similarity	0.6727	NPC250178
Remote Similarity	0.6719	NPC285635
Remote Similarity	0.6716	NPC110741
Remote Similarity	0.6715	NPC43787
Remote Similarity	0.6715	NPC205934
Remote Similarity	0.6714	NPC121772
Remote Similarity	0.6712	NPC305984
Remote Similarity	0.6711	NPC471762
Remote Similarity	0.67	NPC61350
Remote Similarity	0.6697	NPC472099
Remote Similarity	0.6697	NPC128115
Remote Similarity	0.6696	NPC2497
Remote Similarity	0.6685	NPC60553
Remote Similarity	0.6684	NPC124542
Remote Similarity	0.6684	NPC59779
Remote Similarity	0.6684	NPC471177
Remote Similarity	0.6683	NPC211997
Remote Similarity	0.6683	NPC194967
Remote Similarity	0.6683	NPC471593
Remote Similarity	0.6683	NPC76748
Remote Similarity	0.6682	NPC313189
Remote Similarity	0.6682	NPC470586
Remote Similarity	0.6682	NPC232727
Remote Similarity	0.6667	NPC219963
Remote Similarity	0.6667	NPC206201
Remote Similarity	0.6667	NPC471304
Remote Similarity	0.6651	NPC267928
Remote Similarity	0.6637	NPC315822
Remote Similarity	0.6637	NPC66777
Remote Similarity	0.6636	NPC475841
Remote Similarity	0.6636	NPC474145
Remote Similarity	0.6635	NPC280638
Remote Similarity	0.6634	NPC296527
Remote Similarity	0.6633	NPC134586
Remote Similarity	0.662	NPC174672
Remote Similarity	0.662	NPC162484
Remote Similarity	0.662	NPC469440
Remote Similarity	0.662	NPC174758
Remote Similarity	0.6618	NPC280964
Remote Similarity	0.6618	NPC114335
Remote Similarity	0.6618	NPC141915
Remote Similarity	0.6616	NPC471294
Remote Similarity	0.6607	NPC322482
Remote Similarity	0.6606	NPC171409
Remote Similarity	0.6606	NPC96405
Remote Similarity	0.6606	NPC473041
Remote Similarity	0.6604	NPC267423
Remote Similarity	0.6604	NPC476044
Remote Similarity	0.6603	NPC473053
Remote Similarity	0.6603	NPC13880
Remote Similarity	0.6593	NPC157931
Remote Similarity	0.6587	NPC307963
Remote Similarity	0.6584	NPC161887
Remote Similarity	0.6584	NPC266551
Remote Similarity	0.6578	NPC21638
Remote Similarity	0.6575	NPC478074
Remote Similarity	0.6575	NPC162530
Remote Similarity	0.6573	NPC291535
Remote Similarity	0.6573	NPC475085
Remote Similarity	0.6573	NPC475112
Remote Similarity	0.6567	NPC232340
Remote Similarity	0.6561	NPC473513
Remote Similarity	0.6558	NPC476106
Remote Similarity	0.6557	NPC19872
Remote Similarity	0.6557	NPC249040
Remote Similarity	0.6557	NPC176538
Remote Similarity	0.6557	NPC477019
Remote Similarity	0.6552	NPC133306
Remote Similarity	0.6549	NPC132631
Remote Similarity	0.6549	NPC103687
Remote Similarity	0.6548	NPC1527
Remote Similarity	0.6546	NPC81229
Remote Similarity	0.6546	NPC255229
Remote Similarity	0.6543	NPC161292
Remote Similarity	0.6542	NPC475774
Remote Similarity	0.6532	NPC96321
Remote Similarity	0.6532	NPC173080
Remote Similarity	0.6528	NPC135549
Remote Similarity	0.6528	NPC243850
Remote Similarity	0.6502	NPC193267
Remote Similarity	0.6502	NPC213530
Remote Similarity	0.6502	NPC17565
Remote Similarity	0.6498	NPC287208
Remote Similarity	0.6498	NPC82548
Remote Similarity	0.6493	NPC208751
Remote Similarity	0.6493	NPC243834
Remote Similarity	0.6493	NPC70956
Remote Similarity	0.6491	NPC314954
Remote Similarity	0.6488	NPC20249
Remote Similarity	0.6485	NPC472168
Remote Similarity	0.6484	NPC208284
Remote Similarity	0.6482	NPC258773
Remote Similarity	0.6479	NPC234197
Remote Similarity	0.6473	NPC477533
Remote Similarity	0.6465	NPC223427
Remote Similarity	0.645	NPC259545
Remote Similarity	0.645	NPC180504

Drug Structure

NPD4673 OpenBabel08211705262D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 -0.8660 -1.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012245
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6433114
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.22
ALogP	-1.2915
MLogP	3.22
XLogP	5.156
HDA	3
HBD	0
Rotatable Bonds	10
TPSA	38.25
RO5 Violation	1