NPASS drugs

Drug Information

Drug ID:	NPD5508
Drug Name:	Emapunil
Molecular Formula:	C23H23N5O2
Canonical SMILES:	CCN(C(=O)Cn1c2nc(ncc2n(c1=O)C)c1ccccc1)Cc1ccccc1
Standard InCHI:	InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
Standard InCHIKey:	NBMBIEOUVBHEBM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5508

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	499
0.1-0.2	8225
0.2-0.3	15050
0.3-0.4	3425
0.4-0.5	1676
0.5-0.6	1461
0.6-0.7	533
0.7-0.8	20
0.8-0.85	1
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	0.8057	NPC317054
Intermediate Similarity	0.7486	NPC16659
Intermediate Similarity	0.7458	NPC478182
Intermediate Similarity	0.7432	NPC265710
Intermediate Similarity	0.7333	NPC469308
Intermediate Similarity	0.7288	NPC293487
Intermediate Similarity	0.7283	NPC240088
Intermediate Similarity	0.7283	NPC473380
Intermediate Similarity	0.7263	NPC478184
Intermediate Similarity	0.7216	NPC120070
Intermediate Similarity	0.7182	NPC478183
Intermediate Similarity	0.7111	NPC470203
Intermediate Similarity	0.7111	NPC478185
Intermediate Similarity	0.7104	NPC91895
Intermediate Similarity	0.7104	NPC32534
Intermediate Similarity	0.7101	NPC65408
Intermediate Similarity	0.7088	NPC56233
Intermediate Similarity	0.7087	NPC267811
Intermediate Similarity	0.7056	NPC470204
Intermediate Similarity	0.703	NPC116555
Intermediate Similarity	0.701	NPC54981
Remote Similarity	0.6976	NPC471603
Remote Similarity	0.6968	NPC12649
Remote Similarity	0.6949	NPC40070
Remote Similarity	0.6943	NPC472289
Remote Similarity	0.6932	NPC114209
Remote Similarity	0.6932	NPC470111
Remote Similarity	0.6927	NPC94752
Remote Similarity	0.6927	NPC476219
Remote Similarity	0.6923	NPC225018
Remote Similarity	0.691	NPC469975
Remote Similarity	0.6901	NPC314102
Remote Similarity	0.6901	NPC251722
Remote Similarity	0.6884	NPC69843
Remote Similarity	0.6868	NPC122141
Remote Similarity	0.6863	NPC71238
Remote Similarity	0.6845	NPC242923
Remote Similarity	0.6842	NPC24864
Remote Similarity	0.6839	NPC141612
Remote Similarity	0.6839	NPC135601
Remote Similarity	0.6839	NPC17273
Remote Similarity	0.6833	NPC476297
Remote Similarity	0.6818	NPC470440
Remote Similarity	0.6816	NPC472260
Remote Similarity	0.681	NPC182570
Remote Similarity	0.681	NPC265605
Remote Similarity	0.681	NPC48564
Remote Similarity	0.6809	NPC469938
Remote Similarity	0.6802	NPC188821
Remote Similarity	0.6802	NPC474180
Remote Similarity	0.6798	NPC282531
Remote Similarity	0.6794	NPC470731
Remote Similarity	0.6794	NPC177996
Remote Similarity	0.6794	NPC470732
Remote Similarity	0.6794	NPC147983
Remote Similarity	0.6793	NPC317105
Remote Similarity	0.678	NPC478186
Remote Similarity	0.6778	NPC325903
Remote Similarity	0.6778	NPC281094
Remote Similarity	0.6754	NPC73994
Remote Similarity	0.6754	NPC314281
Remote Similarity	0.6754	NPC40530
Remote Similarity	0.6749	NPC317701
Remote Similarity	0.6742	NPC179787
Remote Similarity	0.6742	NPC201380
Remote Similarity	0.6736	NPC21429
Remote Similarity	0.6729	NPC130570
Remote Similarity	0.6706	NPC471322
Remote Similarity	0.6704	NPC321911
Remote Similarity	0.6702	NPC248462
Remote Similarity	0.6702	NPC11126
Remote Similarity	0.6701	NPC473763
Remote Similarity	0.6701	NPC117244
Remote Similarity	0.6701	NPC99939
Remote Similarity	0.6701	NPC308931
Remote Similarity	0.6699	NPC282247
Remote Similarity	0.6686	NPC238499
Remote Similarity	0.6685	NPC63545
Remote Similarity	0.6682	NPC312942
Remote Similarity	0.6682	NPC327095
Remote Similarity	0.6682	NPC253987
Remote Similarity	0.6667	NPC935
Remote Similarity	0.6667	NPC267078
Remote Similarity	0.6667	NPC474389
Remote Similarity	0.6667	NPC161861
Remote Similarity	0.6651	NPC471194
Remote Similarity	0.6651	NPC153980
Remote Similarity	0.6651	NPC40455
Remote Similarity	0.6651	NPC476817
Remote Similarity	0.6651	NPC471193
Remote Similarity	0.6651	NPC6865
Remote Similarity	0.6649	NPC108011
Remote Similarity	0.6649	NPC228835
Remote Similarity	0.6648	NPC477974
Remote Similarity	0.6648	NPC469811
Remote Similarity	0.6636	NPC474357
Remote Similarity	0.6632	NPC477891
Remote Similarity	0.6632	NPC307191
Remote Similarity	0.6631	NPC49217
Remote Similarity	0.663	NPC300238
Remote Similarity	0.663	NPC470233
Remote Similarity	0.6621	NPC470323
Remote Similarity	0.662	NPC19170
Remote Similarity	0.662	NPC308906
Remote Similarity	0.6615	NPC133003
Remote Similarity	0.6609	NPC150259
Remote Similarity	0.6608	NPC101165
Remote Similarity	0.6603	NPC72956
Remote Similarity	0.6597	NPC280852
Remote Similarity	0.6593	NPC200214
Remote Similarity	0.6579	NPC208060
Remote Similarity	0.6578	NPC2165
Remote Similarity	0.6578	NPC195507
Remote Similarity	0.6576	NPC129721
Remote Similarity	0.6576	NPC236711
Remote Similarity	0.6562	NPC83774
Remote Similarity	0.6562	NPC157583
Remote Similarity	0.6561	NPC164664
Remote Similarity	0.656	NPC107160
Remote Similarity	0.6559	NPC194881
Remote Similarity	0.6553	NPC473376
Remote Similarity	0.655	NPC198673
Remote Similarity	0.6546	NPC191415
Remote Similarity	0.6545	NPC469529
Remote Similarity	0.6545	NPC471579
Remote Similarity	0.6541	NPC477591
Remote Similarity	0.6536	NPC86288
Remote Similarity	0.6536	NPC204141
Remote Similarity	0.6532	NPC158055
Remote Similarity	0.6531	NPC476341
Remote Similarity	0.653	NPC297862
Remote Similarity	0.6527	NPC46358
Remote Similarity	0.6526	NPC476688
Remote Similarity	0.6526	NPC476686
Remote Similarity	0.6526	NPC105758
Remote Similarity	0.6526	NPC238945
Remote Similarity	0.6524	NPC91958
Remote Similarity	0.6522	NPC51054
Remote Similarity	0.6517	NPC20144
Remote Similarity	0.6515	NPC213629
Remote Similarity	0.6508	NPC278874
Remote Similarity	0.6502	NPC168911
Remote Similarity	0.65	NPC143872
Remote Similarity	0.65	NPC115595
Remote Similarity	0.6495	NPC61011
Remote Similarity	0.6491	NPC476131
Remote Similarity	0.6488	NPC476322
Remote Similarity	0.6488	NPC27740
Remote Similarity	0.6482	NPC324091
Remote Similarity	0.648	NPC477003
Remote Similarity	0.6479	NPC471192
Remote Similarity	0.6477	NPC64436
Remote Similarity	0.6477	NPC28848
Remote Similarity	0.6477	NPC14325
Remote Similarity	0.6474	NPC65080
Remote Similarity	0.6471	NPC471311
Remote Similarity	0.6471	NPC471313
Remote Similarity	0.6465	NPC17059
Remote Similarity	0.6463	NPC297486
Remote Similarity	0.6463	NPC240136
Remote Similarity	0.6463	NPC471402
Remote Similarity	0.6462	NPC144114
Remote Similarity	0.6457	NPC216159
Remote Similarity	0.6455	NPC114637
Remote Similarity	0.6453	NPC282398
Remote Similarity	0.6453	NPC69914
Remote Similarity	0.6452	NPC56765
Remote Similarity	0.6444	NPC314372
Remote Similarity	0.6441	NPC73767
Remote Similarity	0.6441	NPC110126
Remote Similarity	0.6441	NPC104483
Remote Similarity	0.644	NPC82331
Remote Similarity	0.6429	NPC270834
Remote Similarity	0.6429	NPC102755
Remote Similarity	0.6429	NPC290094
Remote Similarity	0.6425	NPC190296
Remote Similarity	0.6425	NPC470729
Remote Similarity	0.6425	NPC477175
Remote Similarity	0.6425	NPC470730
Remote Similarity	0.6425	NPC477176
Remote Similarity	0.6425	NPC116622
Remote Similarity	0.6424	NPC143603
Remote Similarity	0.6422	NPC239954
Remote Similarity	0.6422	NPC212213
Remote Similarity	0.6416	NPC256893
Remote Similarity	0.6414	NPC476527
Remote Similarity	0.6413	NPC138842
Remote Similarity	0.6411	NPC243850
Remote Similarity	0.6404	NPC469761
Remote Similarity	0.6404	NPC284635
Remote Similarity	0.6404	NPC469779
Remote Similarity	0.6404	NPC469783
Remote Similarity	0.6404	NPC469780
Remote Similarity	0.6404	NPC469767
Remote Similarity	0.6404	NPC469768
Remote Similarity	0.6404	NPC469784
Remote Similarity	0.6396	NPC475859
Remote Similarity	0.6396	NPC475969
Remote Similarity	0.6396	NPC165495
Remote Similarity	0.6396	NPC477177

Drug Structure

NPD5508 OpenBabel08211708292D 30 33 0 0 0 0 0 0 0 0999 V2000 -1.2361 3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 5.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 4.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 4.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 4.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 2.1100 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 -1.9563 0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 29 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 23 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000794
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6433109
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.19
ALogP	-0.9977
MLogP	3.22
XLogP	5.337
HDA	7
HBD	0
Rotatable Bonds	9
TPSA	69.64
RO5 Violation	1