NPASS drugs

Drug Information

Drug ID:	NPD2364
Drug Name:	TGF-beta receptor inhibitors, Biogen Idec
Molecular Formula:	C17H15N7O
Canonical SMILES:	CC(=Nc1nc(c([nH]1)c1cccc(n1)C)c1ccc2n(c1)ncn2)O
Standard InCHI:	InChI=1S/C17H15N7O/c1-10-4-3-5-13(20-10)16-15(22-17(23-16)21-11(2)25)12-6-7-14-18-9-19-24(14)8-12/h3-9H,1-2H3,(H2,21,22,23,25)
Standard InCHIKey:	QSWBAZYLMAEIQJ-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2364

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	739
0.1-0.2	11365
0.2-0.3	13461
0.3-0.4	2347
0.4-0.5	1355
0.5-0.6	1136
0.6-0.7	447
0.7-0.8	39
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	0.8065	NPC317054
Intermediate Similarity	0.7778	NPC471579
Intermediate Similarity	0.7635	NPC469308
Intermediate Similarity	0.7585	NPC116555
Intermediate Similarity	0.7547	NPC267811
Intermediate Similarity	0.754	NPC470203
Intermediate Similarity	0.7524	NPC471603
Intermediate Similarity	0.75	NPC317105
Intermediate Similarity	0.7487	NPC470204
Intermediate Similarity	0.7459	NPC120070
Intermediate Similarity	0.7339	NPC130570
Intermediate Similarity	0.7302	NPC122141
Intermediate Similarity	0.7282	NPC280852
Intermediate Similarity	0.7189	NPC201380
Intermediate Similarity	0.7189	NPC114209
Intermediate Similarity	0.7189	NPC179787
Intermediate Similarity	0.7173	NPC225018
Intermediate Similarity	0.7163	NPC282247
Intermediate Similarity	0.7151	NPC321911
Intermediate Similarity	0.7151	NPC282531
Intermediate Similarity	0.7143	NPC470323
Intermediate Similarity	0.7135	NPC63545
Intermediate Similarity	0.7128	NPC325903
Intermediate Similarity	0.7111	NPC935
Intermediate Similarity	0.7111	NPC267078
Intermediate Similarity	0.7097	NPC469811
Intermediate Similarity	0.7085	NPC16659
Intermediate Similarity	0.7083	NPC253687
Intermediate Similarity	0.708	NPC474357
Intermediate Similarity	0.7071	NPC240088
Intermediate Similarity	0.7071	NPC473380
Intermediate Similarity	0.7068	NPC135141
Intermediate Similarity	0.7068	NPC92796
Intermediate Similarity	0.7062	NPC49217
Intermediate Similarity	0.7059	NPC231536
Intermediate Similarity	0.705	NPC307191
Intermediate Similarity	0.7035	NPC265710
Intermediate Similarity	0.7016	NPC236711
Intermediate Similarity	0.701	NPC472289
Intermediate Similarity	0.7	NPC476219
Remote Similarity	0.6979	NPC300238
Remote Similarity	0.6952	NPC288838
Remote Similarity	0.6931	NPC53947
Remote Similarity	0.6897	NPC108011
Remote Similarity	0.6895	NPC470233
Remote Similarity	0.6882	NPC190296
Remote Similarity	0.6872	NPC69843
Remote Similarity	0.6867	NPC39092
Remote Similarity	0.6862	NPC143872
Remote Similarity	0.6858	NPC107160
Remote Similarity	0.6835	NPC54981
Remote Similarity	0.6825	NPC470111
Remote Similarity	0.6823	NPC476297
Remote Similarity	0.6809	NPC204141
Remote Similarity	0.6809	NPC314372
Remote Similarity	0.678	NPC15102
Remote Similarity	0.6774	NPC115611
Remote Similarity	0.6774	NPC284635
Remote Similarity	0.6754	NPC24678
Remote Similarity	0.6754	NPC105818
Remote Similarity	0.6754	NPC156003
Remote Similarity	0.6753	NPC216643
Remote Similarity	0.6739	NPC216159
Remote Similarity	0.6733	NPC59269
Remote Similarity	0.6723	NPC171393
Remote Similarity	0.6723	NPC295452
Remote Similarity	0.672	NPC159856
Remote Similarity	0.6714	NPC326422
Remote Similarity	0.6701	NPC478184
Remote Similarity	0.67	NPC82331
Remote Similarity	0.6697	NPC71238
Remote Similarity	0.6684	NPC469760
Remote Similarity	0.6684	NPC259644
Remote Similarity	0.6684	NPC229173
Remote Similarity	0.6684	NPC469763
Remote Similarity	0.6684	NPC73952
Remote Similarity	0.6684	NPC25008
Remote Similarity	0.6684	NPC469786
Remote Similarity	0.6684	NPC469765
Remote Similarity	0.6683	NPC474958
Remote Similarity	0.6683	NPC48938
Remote Similarity	0.6667	NPC63109
Remote Similarity	0.6667	NPC265576
Remote Similarity	0.6667	NPC40070
Remote Similarity	0.6667	NPC274229
Remote Similarity	0.6651	NPC166492
Remote Similarity	0.6651	NPC473362
Remote Similarity	0.665	NPC97343
Remote Similarity	0.6649	NPC212376
Remote Similarity	0.6649	NPC211572
Remote Similarity	0.6649	NPC471957
Remote Similarity	0.6649	NPC75540
Remote Similarity	0.6649	NPC70922
Remote Similarity	0.6649	NPC80597
Remote Similarity	0.6635	NPC474180
Remote Similarity	0.6635	NPC188821
Remote Similarity	0.6634	NPC191415
Remote Similarity	0.6631	NPC110126
Remote Similarity	0.6618	NPC99939
Remote Similarity	0.6618	NPC308931
Remote Similarity	0.6616	NPC478182
Remote Similarity	0.6614	NPC42483
Remote Similarity	0.6613	NPC105127
Remote Similarity	0.6613	NPC84911
Remote Similarity	0.6599	NPC44773
Remote Similarity	0.6599	NPC215584
Remote Similarity	0.6596	NPC469779
Remote Similarity	0.6596	NPC469784
Remote Similarity	0.6596	NPC469780
Remote Similarity	0.6596	NPC469761
Remote Similarity	0.6596	NPC469783
Remote Similarity	0.6596	NPC469768
Remote Similarity	0.6596	NPC469767
Remote Similarity	0.659	NPC317701
Remote Similarity	0.6588	NPC324149
Remote Similarity	0.6587	NPC62749
Remote Similarity	0.657	NPC284678
Remote Similarity	0.6561	NPC197068
Remote Similarity	0.6561	NPC469766
Remote Similarity	0.6559	NPC29886
Remote Similarity	0.6559	NPC261195
Remote Similarity	0.6559	NPC96102
Remote Similarity	0.6552	NPC297034
Remote Similarity	0.655	NPC56233
Remote Similarity	0.6548	NPC474880
Remote Similarity	0.6548	NPC293487
Remote Similarity	0.6548	NPC475990
Remote Similarity	0.6548	NPC221786
Remote Similarity	0.6546	NPC469975
Remote Similarity	0.6545	NPC86288
Remote Similarity	0.6543	NPC73767
Remote Similarity	0.6533	NPC304926
Remote Similarity	0.6533	NPC476041
Remote Similarity	0.6531	NPC469785
Remote Similarity	0.6524	NPC125746
Remote Similarity	0.6522	NPC102755
Remote Similarity	0.6522	NPC471322
Remote Similarity	0.6512	NPC474389
Remote Similarity	0.6505	NPC198988
Remote Similarity	0.6504	NPC74619
Remote Similarity	0.6502	NPC477611
Remote Similarity	0.6497	NPC469762
Remote Similarity	0.6489	NPC470731
Remote Similarity	0.6485	NPC474897
Remote Similarity	0.6484	NPC473376
Remote Similarity	0.6482	NPC282231
Remote Similarity	0.6471	NPC325252
Remote Similarity	0.6468	NPC160105
Remote Similarity	0.6468	NPC474561
Remote Similarity	0.6468	NPC478183
Remote Similarity	0.6468	NPC49954
Remote Similarity	0.6462	NPC216713
Remote Similarity	0.6458	NPC470440
Remote Similarity	0.6455	NPC475288
Remote Similarity	0.6455	NPC88097
Remote Similarity	0.645	NPC311276
Remote Similarity	0.6445	NPC321708
Remote Similarity	0.6444	NPC250835
Remote Similarity	0.6436	NPC63751
Remote Similarity	0.6432	NPC477166
Remote Similarity	0.6432	NPC304187
Remote Similarity	0.6432	NPC477167
Remote Similarity	0.6432	NPC82295
Remote Similarity	0.6432	NPC473342
Remote Similarity	0.6432	NPC279918
Remote Similarity	0.6429	NPC138842
Remote Similarity	0.6421	NPC279081
Remote Similarity	0.6418	NPC17751
Remote Similarity	0.6418	NPC280864
Remote Similarity	0.6411	NPC472294
Remote Similarity	0.641	NPC21461
Remote Similarity	0.6409	NPC475070
Remote Similarity	0.6404	NPC91895
Remote Similarity	0.6404	NPC250178
Remote Similarity	0.6404	NPC194411
Remote Similarity	0.64	NPC478185
Remote Similarity	0.6396	NPC477815
Remote Similarity	0.6382	NPC477591
Remote Similarity	0.6382	NPC56765
Remote Similarity	0.6376	NPC23420
Remote Similarity	0.6376	NPC303820
Remote Similarity	0.6376	NPC205254
Remote Similarity	0.6376	NPC106771
Remote Similarity	0.6371	NPC150447
Remote Similarity	0.6368	NPC194640
Remote Similarity	0.6368	NPC213629
Remote Similarity	0.6368	NPC40779
Remote Similarity	0.6368	NPC247987
Remote Similarity	0.636	NPC473310
Remote Similarity	0.6356	NPC470702
Remote Similarity	0.6356	NPC473218
Remote Similarity	0.6355	NPC201700
Remote Similarity	0.6351	NPC94752
Remote Similarity	0.6351	NPC17273
Remote Similarity	0.6351	NPC135601
Remote Similarity	0.6351	NPC141612
Remote Similarity	0.635	NPC131718
Remote Similarity	0.6347	NPC475935
Remote Similarity	0.6347	NPC52909
Remote Similarity	0.6347	NPC94211

Drug Structure

NPD2364 OpenBabel08211702172D 27 30 0 0 0 0 0 0 0 0999 V2000 5.8296 2.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -3.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 2.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 2.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 1.5540 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 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 2.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 0.8849 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 1.1939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -2.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 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 3.9064 -4.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 -0.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -5.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 24 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 21 2 3 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011216
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	333.13
ALogP	-0.0394
MLogP	2.45
XLogP	3.199
HDA	8
HBD	2
Rotatable Bonds	6
TPSA	104.35
RO5 Violation	0