NPASS drugs

Drug Information

Drug ID:	NPD6151
Drug Name:	Mk-2206
Molecular Formula:	C25H21N5O
Canonical SMILES:	Oc1nnc2n1ccc1c2cc(c(n1)c1ccc(cc1)C1(N)CCC1)c1ccccc1
Standard InCHI:	InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)
Standard InCHIKey:	ULDXWLCXEDXJGE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6151

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	795
0.1-0.2	9730
0.2-0.3	14504
0.3-0.4	2844
0.4-0.5	1462
0.5-0.6	1151
0.6-0.7	395
0.7-0.8	9
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	0.7861	NPC317054
Intermediate Similarity	0.7396	NPC471579
Intermediate Similarity	0.7164	NPC472289
Intermediate Similarity	0.7091	NPC130570
Intermediate Similarity	0.7068	NPC470203
Intermediate Similarity	0.7059	NPC470233
Intermediate Similarity	0.7033	NPC469308
Intermediate Similarity	0.7016	NPC470204
Intermediate Similarity	0.7005	NPC40070
Remote Similarity	0.6984	NPC120070
Remote Similarity	0.6984	NPC476219
Remote Similarity	0.6943	NPC317105
Remote Similarity	0.6919	NPC280852
Remote Similarity	0.6891	NPC225018
Remote Similarity	0.6882	NPC86288
Remote Similarity	0.6875	NPC135141
Remote Similarity	0.6875	NPC92796
Remote Similarity	0.6872	NPC49217
Remote Similarity	0.6866	NPC471603
Remote Similarity	0.6853	NPC201634
Remote Similarity	0.6842	NPC325903
Remote Similarity	0.6839	NPC122141
Remote Similarity	0.6839	NPC215584
Remote Similarity	0.6839	NPC44773
Remote Similarity	0.6776	NPC314102
Remote Similarity	0.6776	NPC251722
Remote Similarity	0.6755	NPC143872
Remote Similarity	0.6755	NPC288838
Remote Similarity	0.6754	NPC138842
Remote Similarity	0.6742	NPC267811
Remote Similarity	0.6737	NPC53947
Remote Similarity	0.6736	NPC216643
Remote Similarity	0.6726	NPC103687
Remote Similarity	0.6726	NPC132631
Remote Similarity	0.6719	NPC476297
Remote Similarity	0.6716	NPC108011
Remote Similarity	0.6702	NPC314372
Remote Similarity	0.6701	NPC56765
Remote Similarity	0.67	NPC297034
Remote Similarity	0.6684	NPC190296
Remote Similarity	0.6684	NPC478184
Remote Similarity	0.6682	NPC116555
Remote Similarity	0.6667	NPC63545
Remote Similarity	0.6649	NPC24678
Remote Similarity	0.6649	NPC105818
Remote Similarity	0.6635	NPC231536
Remote Similarity	0.6634	NPC59269
Remote Similarity	0.6632	NPC179787
Remote Similarity	0.6632	NPC469811
Remote Similarity	0.6632	NPC201380
Remote Similarity	0.6632	NPC470111
Remote Similarity	0.6618	NPC307191
Remote Similarity	0.6614	NPC204141
Remote Similarity	0.6614	NPC159856
Remote Similarity	0.6613	NPC73767
Remote Similarity	0.6613	NPC110126
Remote Similarity	0.6599	NPC478182
Remote Similarity	0.6597	NPC321911
Remote Similarity	0.6596	NPC20144
Remote Similarity	0.6595	NPC150259
Remote Similarity	0.6595	NPC105127
Remote Similarity	0.6583	NPC63751
Remote Similarity	0.6582	NPC229173
Remote Similarity	0.658	NPC469765
Remote Similarity	0.658	NPC259644
Remote Similarity	0.658	NPC73952
Remote Similarity	0.658	NPC25008
Remote Similarity	0.658	NPC469760
Remote Similarity	0.658	NPC469786
Remote Similarity	0.658	NPC469763
Remote Similarity	0.6578	NPC469779
Remote Similarity	0.6578	NPC469780
Remote Similarity	0.6578	NPC469768
Remote Similarity	0.6578	NPC469783
Remote Similarity	0.6578	NPC469784
Remote Similarity	0.6578	NPC469761
Remote Similarity	0.6578	NPC469767
Remote Similarity	0.6569	NPC16659
Remote Similarity	0.6566	NPC195507
Remote Similarity	0.6566	NPC2165
Remote Similarity	0.6564	NPC129721
Remote Similarity	0.6553	NPC467063
Remote Similarity	0.655	NPC194411
Remote Similarity	0.6546	NPC212376
Remote Similarity	0.6546	NPC75540
Remote Similarity	0.6546	NPC80597
Remote Similarity	0.6546	NPC70922
Remote Similarity	0.6546	NPC211572
Remote Similarity	0.6545	NPC471957
Remote Similarity	0.6545	NPC114209
Remote Similarity	0.6543	NPC469766
Remote Similarity	0.6541	NPC96102
Remote Similarity	0.6538	NPC69914
Remote Similarity	0.6533	NPC56233
Remote Similarity	0.6531	NPC206819
Remote Similarity	0.6531	NPC293487
Remote Similarity	0.6531	NPC318065
Remote Similarity	0.6524	NPC88097
Remote Similarity	0.6522	NPC15102
Remote Similarity	0.652	NPC265710
Remote Similarity	0.6515	NPC90723
Remote Similarity	0.6513	NPC469785
Remote Similarity	0.6513	NPC51054
Remote Similarity	0.6505	NPC84911
Remote Similarity	0.6503	NPC471322
Remote Similarity	0.6503	NPC101165
Remote Similarity	0.6495	NPC265576
Remote Similarity	0.6485	NPC208060
Remote Similarity	0.6484	NPC476131
Remote Similarity	0.648	NPC469762
Remote Similarity	0.648	NPC236711
Remote Similarity	0.648	NPC286427
Remote Similarity	0.6478	NPC107160
Remote Similarity	0.6471	NPC157583
Remote Similarity	0.6459	NPC254762
Remote Similarity	0.6458	NPC21605
Remote Similarity	0.6456	NPC477891
Remote Similarity	0.6453	NPC275305
Remote Similarity	0.6453	NPC37423
Remote Similarity	0.6452	NPC261195
Remote Similarity	0.6452	NPC29886
Remote Similarity	0.645	NPC478183
Remote Similarity	0.6447	NPC474880
Remote Similarity	0.6447	NPC41257
Remote Similarity	0.6447	NPC475990
Remote Similarity	0.6447	NPC221786
Remote Similarity	0.6443	NPC216713
Remote Similarity	0.6439	NPC215795
Remote Similarity	0.6439	NPC176199
Remote Similarity	0.6436	NPC104483
Remote Similarity	0.6422	NPC116622
Remote Similarity	0.641	NPC200214
Remote Similarity	0.6404	NPC477611
Remote Similarity	0.6402	NPC279081
Remote Similarity	0.6402	NPC284635
Remote Similarity	0.6402	NPC59084
Remote Similarity	0.639	NPC237188
Remote Similarity	0.639	NPC473380
Remote Similarity	0.639	NPC240088
Remote Similarity	0.639	NPC68354
Remote Similarity	0.6389	NPC476322
Remote Similarity	0.6386	NPC164664
Remote Similarity	0.6386	NPC474897
Remote Similarity	0.6383	NPC169433
Remote Similarity	0.6382	NPC478185
Remote Similarity	0.6368	NPC267078
Remote Similarity	0.6368	NPC63157
Remote Similarity	0.6368	NPC473868
Remote Similarity	0.6368	NPC935
Remote Similarity	0.6368	NPC49954
Remote Similarity	0.6368	NPC160105
Remote Similarity	0.6368	NPC474561
Remote Similarity	0.6364	NPC308931
Remote Similarity	0.6364	NPC99939
Remote Similarity	0.6359	NPC282398
Remote Similarity	0.6355	NPC82331
Remote Similarity	0.6354	NPC146373
Remote Similarity	0.6354	NPC166424
Remote Similarity	0.6354	NPC245244
Remote Similarity	0.635	NPC311276
Remote Similarity	0.6345	NPC476464
Remote Similarity	0.6343	NPC34837
Remote Similarity	0.634	NPC282531
Remote Similarity	0.634	NPC474357
Remote Similarity	0.6338	NPC477166
Remote Similarity	0.6338	NPC477167
Remote Similarity	0.6338	NPC473342
Remote Similarity	0.6338	NPC304187
Remote Similarity	0.6337	NPC201700
Remote Similarity	0.6333	NPC46358
Remote Similarity	0.6333	NPC135601
Remote Similarity	0.6333	NPC141612
Remote Similarity	0.6333	NPC17273
Remote Similarity	0.6332	NPC279918
Remote Similarity	0.633	NPC125746
Remote Similarity	0.6325	NPC470323
Remote Similarity	0.6324	NPC256893
Remote Similarity	0.6324	NPC82295
Remote Similarity	0.6321	NPC95783
Remote Similarity	0.6318	NPC280864
Remote Similarity	0.6318	NPC17751
Remote Similarity	0.6316	NPC230002
Remote Similarity	0.6316	NPC2949
Remote Similarity	0.6316	NPC21429
Remote Similarity	0.6313	NPC167635
Remote Similarity	0.6313	NPC316910
Remote Similarity	0.6313	NPC193740
Remote Similarity	0.6311	NPC151939
Remote Similarity	0.6311	NPC282247
Remote Similarity	0.631	NPC198988
Remote Similarity	0.6308	NPC33421
Remote Similarity	0.6305	NPC32534
Remote Similarity	0.6305	NPC91895
Remote Similarity	0.6304	NPC327095
Remote Similarity	0.6304	NPC312942
Remote Similarity	0.63	NPC282231
Remote Similarity	0.6298	NPC233936
Remote Similarity	0.6298	NPC27740
Remote Similarity	0.6298	NPC144114
Remote Similarity	0.6295	NPC72956

Drug Structure

NPD6151 OpenBabel08211709092D 34 39 0 0 0 0 0 0 0 0999 V2000 -5.6163 -2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 -1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8104 -1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 -0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1304 3.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0721 3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3151 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3733 0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5674 1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 2.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6839 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5092 2.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7352 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 0.9418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9362 2.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3269 1.4878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0846 2.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7616 2.9606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2663 3.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 1.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 1.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2399 3.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 25 1 0 0 0 0 13 25 1 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 27 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 28 29 1 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000570
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24964624
ChEBI
CAS Number

Drug Properties

Molecular Weight	407.17
ALogP	-1.2587
MLogP	3.55
XLogP	6.293
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	89.33
RO5 Violation	1