NPASS drugs

Drug Information

Drug ID:	NPD6272
Drug Name:	Pki-179
Molecular Formula:	C25H28N8O3
Canonical SMILES:	O=C(N=c1cc[nH]cc1)Nc1ccc(cc1)c1nc(nc(n1)N1C2COCC1CC2)N1CCOCC1
Standard InCHI:	InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)
Standard InCHIKey:	WXUUCRLKXQMWRY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6272

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	394
0.1-0.2	4537
0.2-0.3	16483
0.3-0.4	5030
0.4-0.5	2189
0.5-0.6	1791
0.6-0.7	466
0.7-0.8	0
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
Remote Similarity	0.6989	NPC255229
Remote Similarity	0.6989	NPC81229
Remote Similarity	0.6974	NPC472109
Remote Similarity	0.6974	NPC472110
Remote Similarity	0.6963	NPC472123
Remote Similarity	0.6888	NPC139291
Remote Similarity	0.6888	NPC472108
Remote Similarity	0.685	NPC469501
Remote Similarity	0.685	NPC469470
Remote Similarity	0.6839	NPC317054
Remote Similarity	0.681	NPC71238
Remote Similarity	0.6806	NPC317430
Remote Similarity	0.6802	NPC143533
Remote Similarity	0.6802	NPC472104
Remote Similarity	0.6792	NPC54981
Remote Similarity	0.6786	NPC187827
Remote Similarity	0.6786	NPC472105
Remote Similarity	0.6757	NPC469975
Remote Similarity	0.6735	NPC133261
Remote Similarity	0.6718	NPC472122
Remote Similarity	0.6718	NPC24594
Remote Similarity	0.6711	NPC158055
Remote Similarity	0.67	NPC472113
Remote Similarity	0.6684	NPC326575
Remote Similarity	0.6684	NPC16667
Remote Similarity	0.6683	NPC245916
Remote Similarity	0.6683	NPC472112
Remote Similarity	0.6667	NPC204141
Remote Similarity	0.6649	NPC78375
Remote Similarity	0.6649	NPC285469
Remote Similarity	0.6649	NPC469813
Remote Similarity	0.6649	NPC476446
Remote Similarity	0.6648	NPC125746
Remote Similarity	0.6632	NPC63751
Remote Similarity	0.6617	NPC478077
Remote Similarity	0.6616	NPC469896
Remote Similarity	0.6596	NPC476219
Remote Similarity	0.6595	NPC114209
Remote Similarity	0.659	NPC471192
Remote Similarity	0.6589	NPC126066
Remote Similarity	0.6582	NPC329688
Remote Similarity	0.6582	NPC189812
Remote Similarity	0.658	NPC49954
Remote Similarity	0.658	NPC474561
Remote Similarity	0.658	NPC54988
Remote Similarity	0.6579	NPC474880
Remote Similarity	0.6579	NPC475990
Remote Similarity	0.6579	NPC221786
Remote Similarity	0.6567	NPC79062
Remote Similarity	0.6567	NPC472107
Remote Similarity	0.6558	NPC72956
Remote Similarity	0.6557	NPC471191
Remote Similarity	0.6552	NPC102338
Remote Similarity	0.6552	NPC111602
Remote Similarity	0.6552	NPC175474
Remote Similarity	0.6552	NPC196251
Remote Similarity	0.6552	NPC63199
Remote Similarity	0.6552	NPC472289
Remote Similarity	0.6545	NPC279918
Remote Similarity	0.6538	NPC52557
Remote Similarity	0.6537	NPC477167
Remote Similarity	0.6537	NPC473342
Remote Similarity	0.6535	NPC66210
Remote Similarity	0.6532	NPC64216
Remote Similarity	0.6528	NPC153980
Remote Similarity	0.6528	NPC470508
Remote Similarity	0.6528	NPC6865
Remote Similarity	0.6517	NPC258480
Remote Similarity	0.6515	NPC59269
Remote Similarity	0.6513	NPC280548
Remote Similarity	0.6512	NPC475422
Remote Similarity	0.651	NPC282231
Remote Similarity	0.6498	NPC54744
Remote Similarity	0.6495	NPC87755
Remote Similarity	0.6492	NPC67056
Remote Similarity	0.6484	NPC88097
Remote Similarity	0.6477	NPC469541
Remote Similarity	0.6473	NPC57994
Remote Similarity	0.6473	NPC19692
Remote Similarity	0.6473	NPC289299
Remote Similarity	0.6473	NPC220151
Remote Similarity	0.6467	NPC20144
Remote Similarity	0.6458	NPC229173
Remote Similarity	0.6457	NPC130570
Remote Similarity	0.6456	NPC304187
Remote Similarity	0.6456	NPC477166
Remote Similarity	0.6452	NPC471194
Remote Similarity	0.6452	NPC471603
Remote Similarity	0.6452	NPC471193
Remote Similarity	0.645	NPC91179
Remote Similarity	0.6444	NPC187145
Remote Similarity	0.6442	NPC472116
Remote Similarity	0.6438	NPC147983
Remote Similarity	0.6438	NPC177996
Remote Similarity	0.6436	NPC472119
Remote Similarity	0.6436	NPC21429
Remote Similarity	0.6432	NPC211997
Remote Similarity	0.6425	NPC194881
Remote Similarity	0.6425	NPC250178
Remote Similarity	0.6422	NPC17059
Remote Similarity	0.6421	NPC120070
Remote Similarity	0.6421	NPC207726
Remote Similarity	0.6417	NPC21605
Remote Similarity	0.6411	NPC232130
Remote Similarity	0.641	NPC160105
Remote Similarity	0.641	NPC49217
Remote Similarity	0.6408	NPC472097
Remote Similarity	0.6406	NPC320968
Remote Similarity	0.6404	NPC15102
Remote Similarity	0.64	NPC2497
Remote Similarity	0.6398	NPC128265
Remote Similarity	0.6398	NPC470440
Remote Similarity	0.6398	NPC294909
Remote Similarity	0.6398	NPC199851
Remote Similarity	0.6398	NPC254240
Remote Similarity	0.6398	NPC312870
Remote Similarity	0.6392	NPC194640
Remote Similarity	0.6388	NPC69843
Remote Similarity	0.6386	NPC19679
Remote Similarity	0.6382	NPC134586
Remote Similarity	0.6373	NPC135601
Remote Similarity	0.6373	NPC17273
Remote Similarity	0.6373	NPC141612
Remote Similarity	0.6372	NPC107160
Remote Similarity	0.6372	NPC243850
Remote Similarity	0.6368	NPC15840
Remote Similarity	0.6368	NPC16659
Remote Similarity	0.6364	NPC251936
Remote Similarity	0.6364	NPC314603
Remote Similarity	0.6364	NPC143872
Remote Similarity	0.6364	NPC472027
Remote Similarity	0.6364	NPC161861
Remote Similarity	0.6364	NPC34508
Remote Similarity	0.6359	NPC95783
Remote Similarity	0.6359	NPC314333
Remote Similarity	0.6355	NPC228835
Remote Similarity	0.6355	NPC473376
Remote Similarity	0.6354	NPC469762
Remote Similarity	0.635	NPC15573
Remote Similarity	0.635	NPC14325
Remote Similarity	0.635	NPC68354
Remote Similarity	0.635	NPC183662
Remote Similarity	0.635	NPC28848
Remote Similarity	0.635	NPC217372
Remote Similarity	0.634	NPC470203
Remote Similarity	0.6337	NPC233936
Remote Similarity	0.6337	NPC477891
Remote Similarity	0.6335	NPC38736
Remote Similarity	0.6335	NPC470507
Remote Similarity	0.6335	NPC476297
Remote Similarity	0.6332	NPC89987
Remote Similarity	0.6321	NPC249040
Remote Similarity	0.6321	NPC79129
Remote Similarity	0.6321	NPC249150
Remote Similarity	0.6321	NPC195461
Remote Similarity	0.6321	NPC81654
Remote Similarity	0.6321	NPC313985
Remote Similarity	0.6321	NPC49196
Remote Similarity	0.6321	NPC300238
Remote Similarity	0.6318	NPC219336
Remote Similarity	0.6318	NPC265710
Remote Similarity	0.6316	NPC477175
Remote Similarity	0.6316	NPC470730
Remote Similarity	0.6313	NPC105758
Remote Similarity	0.6313	NPC158129
Remote Similarity	0.6313	NPC476686
Remote Similarity	0.6313	NPC476688
Remote Similarity	0.6311	NPC213629
Remote Similarity	0.6308	NPC271797
Remote Similarity	0.6308	NPC21174
Remote Similarity	0.6308	NPC311276
Remote Similarity	0.6306	NPC281049
Remote Similarity	0.6306	NPC174788
Remote Similarity	0.6305	NPC163055
Remote Similarity	0.6305	NPC256288
Remote Similarity	0.6303	NPC473640
Remote Similarity	0.6303	NPC50503
Remote Similarity	0.6303	NPC470499
Remote Similarity	0.6302	NPC469785
Remote Similarity	0.6302	NPC141353
Remote Similarity	0.63	NPC203754
Remote Similarity	0.63	NPC150048
Remote Similarity	0.6296	NPC37548
Remote Similarity	0.6294	NPC278874
Remote Similarity	0.6293	NPC94752
Remote Similarity	0.6293	NPC474707
Remote Similarity	0.6291	NPC469308
Remote Similarity	0.6289	NPC122141
Remote Similarity	0.6289	NPC470204
Remote Similarity	0.6288	NPC475859
Remote Similarity	0.6288	NPC160666
Remote Similarity	0.6288	NPC475969
Remote Similarity	0.6281	NPC208060
Remote Similarity	0.628	NPC329858
Remote Similarity	0.6276	NPC56271
Remote Similarity	0.6275	NPC165495
Remote Similarity	0.6275	NPC2933
Remote Similarity	0.6275	NPC472294
Remote Similarity	0.6275	NPC285923
Remote Similarity	0.6274	NPC100321

Drug Structure

NPD6272 OpenBabel08211709092D 38 43 0 0 1 0 0 0 0 0999 V2000 -3.3739 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -2.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 -2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 2.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 2.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5913 -4.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 -4.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5913 -5.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 -5.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -2.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -2.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 1.3567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9519 1.3567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6870 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 -2.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 -2.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -2.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -1.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 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 0.8435 -1.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 0.9802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 -1.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 -2.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -0.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -6.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 -3.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 17 2 0 0 0 0 2 4 2 0 0 0 0 2 17 1 0 0 0 0 3 18 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 35 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 18 27 1 0 0 0 0 19 28 2 0 0 0 0 20 33 1 0 0 0 0 21 33 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 34 2 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	488.23
ALogP	-2.4974
MLogP	3
XLogP	1.959
HDA	11
HBD	2
Rotatable Bonds	6
TPSA	117.1
RO5 Violation	1