NPASS drugs

Drug Information

Drug ID:	NPD4568
Drug Name:	Enmd-2076
Molecular Formula:	C21H25N7
Canonical SMILES:	CN1CCN(CC1)c1nc(/C=C/c2ccccc2)nc(c1)N=c1[nH][nH]c(c1)C
Standard InCHI:	InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
Standard InCHIKey:	BLQYVHBZHAISJM-CMDGGOBGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4568

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	753
0.1-0.2	10281
0.2-0.3	13269
0.3-0.4	3630
0.4-0.5	2182
0.5-0.6	688
0.6-0.7	86
0.7-0.8	1
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	0.7073	NPC120070
Remote Similarity	0.6936	NPC317054
Remote Similarity	0.6871	NPC114209
Remote Similarity	0.6867	NPC476219
Remote Similarity	0.6646	NPC204141
Remote Similarity	0.6568	NPC476297
Remote Similarity	0.6562	NPC216159
Remote Similarity	0.6548	NPC469975
Remote Similarity	0.6543	NPC88097
Remote Similarity	0.6429	NPC282531
Remote Similarity	0.6402	NPC476521
Remote Similarity	0.6398	NPC296437
Remote Similarity	0.6398	NPC198988
Remote Similarity	0.638	NPC476528
Remote Similarity	0.638	NPC476433
Remote Similarity	0.6374	NPC477891
Remote Similarity	0.6369	NPC21605
Remote Similarity	0.6358	NPC300238
Remote Similarity	0.6348	NPC105758
Remote Similarity	0.6348	NPC476688
Remote Similarity	0.6348	NPC476686
Remote Similarity	0.6341	NPC476013
Remote Similarity	0.6341	NPC476522
Remote Similarity	0.6341	NPC474986
Remote Similarity	0.6328	NPC278874
Remote Similarity	0.6325	NPC20144
Remote Similarity	0.6312	NPC101165
Remote Similarity	0.6307	NPC195507
Remote Similarity	0.6307	NPC2165
Remote Similarity	0.6303	NPC59084
Remote Similarity	0.6286	NPC470203
Remote Similarity	0.6278	NPC471579
Remote Similarity	0.6267	NPC288232
Remote Similarity	0.6265	NPC63157
Remote Similarity	0.6265	NPC473868
Remote Similarity	0.6264	NPC221786
Remote Similarity	0.6264	NPC475990
Remote Similarity	0.6264	NPC474880
Remote Similarity	0.6258	NPC325252
Remote Similarity	0.6258	NPC470266
Remote Similarity	0.6242	NPC166424
Remote Similarity	0.6242	NPC245244
Remote Similarity	0.6242	NPC476520
Remote Similarity	0.6242	NPC146373
Remote Similarity	0.6237	NPC469308
Remote Similarity	0.6229	NPC229173
Remote Similarity	0.6229	NPC470204
Remote Similarity	0.6228	NPC476408
Remote Similarity	0.6222	NPC208060
Remote Similarity	0.622	NPC125746
Remote Similarity	0.6211	NPC471322
Remote Similarity	0.6205	NPC2949
Remote Similarity	0.6199	NPC40070
Remote Similarity	0.6178	NPC476322
Remote Similarity	0.6163	NPC470233
Remote Similarity	0.6158	NPC247987
Remote Similarity	0.6118	NPC84268
Remote Similarity	0.6108	NPC284635
Remote Similarity	0.6108	NPC115611
Remote Similarity	0.609	NPC48564
Remote Similarity	0.609	NPC265605
Remote Similarity	0.609	NPC182570
Remote Similarity	0.6087	NPC476131
Remote Similarity	0.6085	NPC472289
Remote Similarity	0.6076	NPC27740
Remote Similarity	0.6075	NPC471609
Remote Similarity	0.6067	NPC271797
Remote Similarity	0.6067	NPC21174
Remote Similarity	0.6064	NPC17273
Remote Similarity	0.6064	NPC141612
Remote Similarity	0.6064	NPC135601
Remote Similarity	0.6059	NPC470440
Remote Similarity	0.6049	NPC282398
Remote Similarity	0.6049	NPC69914
Remote Similarity	0.6045	NPC122141
Remote Similarity	0.6039	NPC81561
Remote Similarity	0.6036	NPC42483
Remote Similarity	0.6026	NPC296163
Remote Similarity	0.6024	NPC314102
Remote Similarity	0.6024	NPC251722
Remote Similarity	0.6022	NPC164664
Remote Similarity	0.6022	NPC474897
Remote Similarity	0.6022	NPC144114
Remote Similarity	0.6012	NPC33421
Remote Similarity	0.6011	NPC224632
Remote Similarity	0.6	NPC49217
Remote Similarity	0.6	NPC75999
Remote Similarity	0.5974	NPC192209
Remote Similarity	0.5974	NPC148140
Remote Similarity	0.5974	NPC476566
Remote Similarity	0.5968	NPC16659
Remote Similarity	0.5966	NPC476464
Remote Similarity	0.5965	NPC86288
Remote Similarity	0.5964	NPC218268
Remote Similarity	0.5952	NPC104483
Remote Similarity	0.5951	NPC22079
Remote Similarity	0.5938	NPC252794
Remote Similarity	0.5935	NPC297486
Remote Similarity	0.5935	NPC471402
Remote Similarity	0.5935	NPC240136
Remote Similarity	0.593	NPC143872
Remote Similarity	0.5926	NPC89490
Remote Similarity	0.5922	NPC225018
Remote Similarity	0.5914	NPC265710
Remote Similarity	0.5906	NPC244700
Remote Similarity	0.5902	NPC201634
Remote Similarity	0.5897	NPC54102
Remote Similarity	0.5897	NPC162689
Remote Similarity	0.5897	NPC91958
Remote Similarity	0.5896	NPC179787
Remote Similarity	0.5896	NPC201380
Remote Similarity	0.5892	NPC280852
Remote Similarity	0.589	NPC475090
Remote Similarity	0.589	NPC475105
Remote Similarity	0.589	NPC329896
Remote Similarity	0.5889	NPC317105
Remote Similarity	0.5882	NPC473585
Remote Similarity	0.5879	NPC317430
Remote Similarity	0.5875	NPC122718
Remote Similarity	0.5873	NPC21429
Remote Similarity	0.5873	NPC472294
Remote Similarity	0.5872	NPC469525
Remote Similarity	0.587	NPC472123
Remote Similarity	0.587	NPC161861
Remote Similarity	0.5866	NPC255229
Remote Similarity	0.5866	NPC81229
Remote Similarity	0.5862	NPC321911
Remote Similarity	0.5858	NPC315348
Remote Similarity	0.5858	NPC110126
Remote Similarity	0.5858	NPC316811
Remote Similarity	0.5858	NPC73767
Remote Similarity	0.5858	NPC32002
Remote Similarity	0.5852	NPC325903
Remote Similarity	0.5851	NPC307191
Remote Similarity	0.5849	NPC41174
Remote Similarity	0.5849	NPC329825
Remote Similarity	0.5843	NPC469897
Remote Similarity	0.5843	NPC472832
Remote Similarity	0.5843	NPC18308
Remote Similarity	0.5842	NPC476341
Remote Similarity	0.5838	NPC63545
Remote Similarity	0.5833	NPC194881
Remote Similarity	0.5824	NPC469783
Remote Similarity	0.5824	NPC469779
Remote Similarity	0.5824	NPC469768
Remote Similarity	0.5824	NPC469780
Remote Similarity	0.5824	NPC469761
Remote Similarity	0.5824	NPC469767
Remote Similarity	0.5824	NPC469784
Remote Similarity	0.5823	NPC215519
Remote Similarity	0.5822	NPC291610
Remote Similarity	0.5818	NPC475450
Remote Similarity	0.5817	NPC314141
Remote Similarity	0.5813	NPC46358
Remote Similarity	0.5813	NPC290094
Remote Similarity	0.581	NPC56765
Remote Similarity	0.5805	NPC469811
Remote Similarity	0.5801	NPC476118
Remote Similarity	0.58	NPC164802
Remote Similarity	0.5796	NPC143603
Remote Similarity	0.5795	NPC472834
Remote Similarity	0.5789	NPC27802
Remote Similarity	0.5789	NPC469766
Remote Similarity	0.5789	NPC108011
Remote Similarity	0.5777	NPC471603
Remote Similarity	0.5775	NPC240088
Remote Similarity	0.5775	NPC473380
Remote Similarity	0.5769	NPC313449
Remote Similarity	0.5763	NPC472833
Remote Similarity	0.5763	NPC232798
Remote Similarity	0.5763	NPC138842
Remote Similarity	0.5762	NPC250178
Remote Similarity	0.5744	NPC272458
Remote Similarity	0.5742	NPC267811
Remote Similarity	0.574	NPC84911
Remote Similarity	0.574	NPC150259
Remote Similarity	0.574	NPC105127
Remote Similarity	0.5735	NPC116555
Remote Similarity	0.5735	NPC71238
Remote Similarity	0.5728	NPC130570
Remote Similarity	0.5723	NPC475915
Remote Similarity	0.5723	NPC324611
Remote Similarity	0.5714	NPC470111
Remote Similarity	0.5714	NPC160666
Remote Similarity	0.5714	NPC187036
Remote Similarity	0.5706	NPC169625
Remote Similarity	0.5706	NPC250361
Remote Similarity	0.5706	NPC202957
Remote Similarity	0.5706	NPC117032
Remote Similarity	0.5697	NPC473587
Remote Similarity	0.5689	NPC473930
Remote Similarity	0.568	NPC29886
Remote Similarity	0.568	NPC261195
Remote Similarity	0.568	NPC96102
Remote Similarity	0.5671	NPC471313
Remote Similarity	0.5671	NPC471311
Remote Similarity	0.567	NPC230805
Remote Similarity	0.5667	NPC193740
Remote Similarity	0.5667	NPC236711
Remote Similarity	0.5667	NPC167635

Drug Structure

NPD4568 OpenBabel08211705262D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 5.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 3.4067 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 2.6456 1.4067 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 6.9757 -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 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 0 0 0 0 0 0 0 0 0 0 3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -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 -0.6691 0.7431 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 3.5116 4.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 2.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 25 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 3 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001071
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16041424
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.22
ALogP	0.0997
MLogP	3
XLogP	4.816
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	68.68
RO5 Violation	0