NPASS drugs

Drug Information

Drug ID:	NPD2593
Drug Name:
Molecular Formula:	C17H22N8O
Canonical SMILES:	N=c1ncc(c[nH]1)c1nc(nc2c1nc(n2C(C)C)C)N1CCOCC1
Standard InCHI:	InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
Standard InCHIKey:	QYBGBLQCOOISAR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2593

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	502
0.1-0.2	16958
0.2-0.3	8968
0.3-0.4	2177
0.4-0.5	1519
0.5-0.6	685
0.6-0.7	81
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	0.686	NPC120070
Remote Similarity	0.6833	NPC317054
Remote Similarity	0.6744	NPC469975
Remote Similarity	0.6738	NPC313514
Remote Similarity	0.6707	NPC296437
Remote Similarity	0.6687	NPC476528
Remote Similarity	0.6687	NPC476433
Remote Similarity	0.6667	NPC239737
Remote Similarity	0.6667	NPC470266
Remote Similarity	0.6647	NPC476013
Remote Similarity	0.6647	NPC476522
Remote Similarity	0.6647	NPC474986
Remote Similarity	0.6647	NPC476520
Remote Similarity	0.6646	NPC57279
Remote Similarity	0.6627	NPC476408
Remote Similarity	0.6607	NPC476521
Remote Similarity	0.6505	NPC473585
Remote Similarity	0.6493	NPC107160
Remote Similarity	0.6491	NPC244700
Remote Similarity	0.6467	NPC317821
Remote Similarity	0.6457	NPC472834
Remote Similarity	0.642	NPC472833
Remote Similarity	0.6404	NPC472832
Remote Similarity	0.6404	NPC18308
Remote Similarity	0.6384	NPC476219
Remote Similarity	0.6348	NPC195140
Remote Similarity	0.6337	NPC309832
Remote Similarity	0.6322	NPC150853
Remote Similarity	0.6316	NPC250178
Remote Similarity	0.6313	NPC158055
Remote Similarity	0.631	NPC129756
Remote Similarity	0.6294	NPC229974
Remote Similarity	0.6294	NPC8590
Remote Similarity	0.629	NPC313897
Remote Similarity	0.6283	NPC265111
Remote Similarity	0.6279	NPC189068
Remote Similarity	0.6279	NPC197068
Remote Similarity	0.6272	NPC216159
Remote Similarity	0.625	NPC469308
Remote Similarity	0.6243	NPC219313
Remote Similarity	0.6221	NPC21448
Remote Similarity	0.6221	NPC156461
Remote Similarity	0.6221	NPC107374
Remote Similarity	0.6185	NPC164665
Remote Similarity	0.6178	NPC68938
Remote Similarity	0.6176	NPC209525
Remote Similarity	0.6176	NPC161659
Remote Similarity	0.6175	NPC160666
Remote Similarity	0.6175	NPC21461
Remote Similarity	0.6171	NPC136349
Remote Similarity	0.6158	NPC40530
Remote Similarity	0.6158	NPC207633
Remote Similarity	0.6158	NPC328479
Remote Similarity	0.6158	NPC314281
Remote Similarity	0.6154	NPC33996
Remote Similarity	0.6149	NPC42483
Remote Similarity	0.6149	NPC269827
Remote Similarity	0.6133	NPC124276
Remote Similarity	0.6124	NPC302778
Remote Similarity	0.6124	NPC212551
Remote Similarity	0.612	NPC225018
Remote Similarity	0.612	NPC470203
Remote Similarity	0.6111	NPC476297
Remote Similarity	0.6107	NPC174114
Remote Similarity	0.6107	NPC87981
Remote Similarity	0.6105	NPC314152
Remote Similarity	0.6102	NPC114209
Remote Similarity	0.6093	NPC476564
Remote Similarity	0.6069	NPC217656
Remote Similarity	0.6066	NPC122141
Remote Similarity	0.6066	NPC470204
Remote Similarity	0.6056	NPC224076
Remote Similarity	0.6048	NPC50511
Remote Similarity	0.6024	NPC104011
Remote Similarity	0.6022	NPC125659
Remote Similarity	0.6022	NPC168702
Remote Similarity	0.6011	NPC185991
Remote Similarity	0.6011	NPC85689
Remote Similarity	0.6011	NPC300238
Remote Similarity	0.6011	NPC211025
Remote Similarity	0.6	NPC174802
Remote Similarity	0.5987	NPC18335
Remote Similarity	0.5981	NPC54981
Remote Similarity	0.5978	NPC472816
Remote Similarity	0.5978	NPC282531
Remote Similarity	0.5978	NPC321814
Remote Similarity	0.5968	NPC325906
Remote Similarity	0.5968	NPC33382
Remote Similarity	0.5952	NPC471603
Remote Similarity	0.5947	NPC326529
Remote Similarity	0.5944	NPC164952
Remote Similarity	0.5944	NPC130586
Remote Similarity	0.5939	NPC472289
Remote Similarity	0.5934	NPC226245
Remote Similarity	0.5932	NPC121222
Remote Similarity	0.5928	NPC246193
Remote Similarity	0.5922	NPC161224
Remote Similarity	0.5916	NPC324198
Remote Similarity	0.5916	NPC319100
Remote Similarity	0.5914	NPC324484
Remote Similarity	0.5913	NPC71238
Remote Similarity	0.5909	NPC115595
Remote Similarity	0.5904	NPC326082
Remote Similarity	0.5897	NPC4837
Remote Similarity	0.5897	NPC312187
Remote Similarity	0.5873	NPC222174
Remote Similarity	0.586	NPC253687
Remote Similarity	0.5852	NPC89139
Remote Similarity	0.5847	NPC316618
Remote Similarity	0.5847	NPC93365
Remote Similarity	0.5841	NPC267811
Remote Similarity	0.5837	NPC116555
Remote Similarity	0.5833	NPC189261
Remote Similarity	0.5829	NPC478184
Remote Similarity	0.5829	NPC478182
Remote Similarity	0.5829	NPC476446
Remote Similarity	0.5829	NPC78375
Remote Similarity	0.5829	NPC469813
Remote Similarity	0.582	NPC290959
Remote Similarity	0.5816	NPC24589
Remote Similarity	0.581	NPC204141
Remote Similarity	0.5805	NPC150447
Remote Similarity	0.58	NPC210123
Remote Similarity	0.5797	NPC103388
Remote Similarity	0.5787	NPC20144
Remote Similarity	0.5775	NPC323091
Remote Similarity	0.5773	NPC12649
Remote Similarity	0.5769	NPC40070
Remote Similarity	0.5756	NPC320818
Remote Similarity	0.5749	NPC180462
Remote Similarity	0.5749	NPC5802
Remote Similarity	0.5736	NPC108011
Remote Similarity	0.5729	NPC282458
Remote Similarity	0.5729	NPC78941
Remote Similarity	0.5721	NPC177996
Remote Similarity	0.5721	NPC157821
Remote Similarity	0.5721	NPC147983
Remote Similarity	0.5714	NPC307191
Remote Similarity	0.5707	NPC52238
Remote Similarity	0.57	NPC276373
Remote Similarity	0.5695	NPC69843
Remote Similarity	0.5685	NPC471609
Remote Similarity	0.5685	NPC270834
Remote Similarity	0.5684	NPC49217
Remote Similarity	0.568	NPC14330
Remote Similarity	0.5676	NPC311197
Remote Similarity	0.5676	NPC313754
Remote Similarity	0.5676	NPC54320
Remote Similarity	0.567	NPC280852
Remote Similarity	0.5668	NPC293487
Remote Similarity	0.5663	NPC16659
Remote Similarity	0.5661	NPC317105
Remote Similarity	0.5659	NPC208751
Remote Similarity	0.5658	NPC30540
Remote Similarity	0.5647	NPC287876
Remote Similarity	0.5638	NPC81229
Remote Similarity	0.5638	NPC255229
Remote Similarity	0.5636	NPC139776
Remote Similarity	0.5631	NPC265576
Remote Similarity	0.5629	NPC248007
Remote Similarity	0.5628	NPC476341
Remote Similarity	0.5628	NPC321911
Remote Similarity	0.5625	NPC226184
Remote Similarity	0.5625	NPC167285
Remote Similarity	0.5625	NPC76544
Remote Similarity	0.5622	NPC325903
Remote Similarity	0.5619	NPC471579
Remote Similarity	0.5612	NPC265710
Remote Similarity	0.5611	NPC130570
Remote Similarity	0.5606	NPC472110
Remote Similarity	0.5606	NPC472109
Remote Similarity	0.5604	NPC143872
Remote Similarity	0.5602	NPC478183

Drug Structure

NPD2593 OpenBabel08211702172D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.7138 -3.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -1.7321 0.0000 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 -4.3301 2.5000 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 -5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 26 1 0 0 0 0 7 26 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 25 1 0 0 0 0 11 21 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015885
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46912230
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.19
ALogP	-0.8652
MLogP	2.34
XLogP	1.335
HDA	9
HBD	2
Rotatable Bonds	6
TPSA	104.31
RO5 Violation	0