NPASS drugs

Drug Information

Drug ID:	NPD3265
Drug Name:	Pf-04217903
Molecular Formula:	C19H16N8O
Canonical SMILES:	OCCn1ncc(c1)c1cnc2c(n1)n(nn2)Cc1ccc2c(c1)cccn2
Standard InCHI:	InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
Standard InCHIKey:	PDMUGYOXRHVNMO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3265

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	697
0.1-0.2	9699
0.2-0.3	14862
0.3-0.4	2526
0.4-0.5	1492
0.5-0.6	1252
0.6-0.7	357
0.7-0.8	5
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	0.759	NPC317054
Intermediate Similarity	0.75	NPC471579
Intermediate Similarity	0.7056	NPC317105
Intermediate Similarity	0.7018	NPC116555
Intermediate Similarity	0.7005	NPC470203
Remote Similarity	0.6996	NPC267811
Remote Similarity	0.6977	NPC469308
Remote Similarity	0.696	NPC130570
Remote Similarity	0.6954	NPC470204
Remote Similarity	0.6943	NPC107160
Remote Similarity	0.6923	NPC120070
Remote Similarity	0.6919	NPC225018
Remote Similarity	0.6892	NPC471603
Remote Similarity	0.6863	NPC280852
Remote Similarity	0.6839	NPC470111
Remote Similarity	0.6837	NPC476219
Remote Similarity	0.6784	NPC122141
Remote Similarity	0.6777	NPC472289
Remote Similarity	0.6769	NPC40070
Remote Similarity	0.6716	NPC478182
Remote Similarity	0.6701	NPC325903
Remote Similarity	0.6695	NPC158055
Remote Similarity	0.6682	NPC265576
Remote Similarity	0.6681	NPC132631
Remote Similarity	0.6681	NPC103687
Remote Similarity	0.6667	NPC166492
Remote Similarity	0.6667	NPC108011
Remote Similarity	0.6667	NPC231536
Remote Similarity	0.6667	NPC473362
Remote Similarity	0.665	NPC297034
Remote Similarity	0.665	NPC49217
Remote Similarity	0.665	NPC293487
Remote Similarity	0.665	NPC135141
Remote Similarity	0.665	NPC56233
Remote Similarity	0.665	NPC92796
Remote Similarity	0.6638	NPC470323
Remote Similarity	0.6637	NPC282247
Remote Similarity	0.6635	NPC15102
Remote Similarity	0.6634	NPC478184
Remote Similarity	0.6619	NPC48938
Remote Similarity	0.6615	NPC63545
Remote Similarity	0.661	NPC935
Remote Similarity	0.661	NPC267078
Remote Similarity	0.6603	NPC24864
Remote Similarity	0.6603	NPC16659
Remote Similarity	0.6596	NPC69843
Remote Similarity	0.6583	NPC476297
Remote Similarity	0.6582	NPC201380
Remote Similarity	0.6582	NPC469811
Remote Similarity	0.6582	NPC474357
Remote Similarity	0.6582	NPC179787
Remote Similarity	0.6571	NPC307191
Remote Similarity	0.6569	NPC478183
Remote Similarity	0.6555	NPC265710
Remote Similarity	0.6548	NPC321911
Remote Similarity	0.6545	NPC314102
Remote Similarity	0.6545	NPC251722
Remote Similarity	0.6507	NPC59269
Remote Similarity	0.6507	NPC470731
Remote Similarity	0.6502	NPC478185
Remote Similarity	0.6498	NPC21461
Remote Similarity	0.6494	NPC250178
Remote Similarity	0.6489	NPC314957
Remote Similarity	0.6482	NPC469975
Remote Similarity	0.648	NPC86288
Remote Similarity	0.6476	NPC12649
Remote Similarity	0.6476	NPC54981
Remote Similarity	0.6473	NPC475288
Remote Similarity	0.6463	NPC250835
Remote Similarity	0.6461	NPC295452
Remote Similarity	0.6461	NPC171393
Remote Similarity	0.6461	NPC39092
Remote Similarity	0.6453	NPC215584
Remote Similarity	0.6453	NPC44773
Remote Similarity	0.6449	NPC474707
Remote Similarity	0.6447	NPC288838
Remote Similarity	0.6444	NPC180504
Remote Similarity	0.6438	NPC471506
Remote Similarity	0.6436	NPC216643
Remote Similarity	0.6436	NPC236711
Remote Similarity	0.6435	NPC472027
Remote Similarity	0.6432	NPC53947
Remote Similarity	0.6429	NPC157583
Remote Similarity	0.6429	NPC473380
Remote Similarity	0.6429	NPC240088
Remote Similarity	0.6425	NPC169433
Remote Similarity	0.6425	NPC91895
Remote Similarity	0.6425	NPC32534
Remote Similarity	0.6419	NPC317030
Remote Similarity	0.6419	NPC204565
Remote Similarity	0.6414	NPC114209
Remote Similarity	0.641	NPC253987
Remote Similarity	0.641	NPC327095
Remote Similarity	0.641	NPC312942
Remote Similarity	0.6407	NPC173344
Remote Similarity	0.6389	NPC65215
Remote Similarity	0.6389	NPC173028
Remote Similarity	0.6386	NPC469785
Remote Similarity	0.6383	NPC40455
Remote Similarity	0.6383	NPC476817
Remote Similarity	0.6382	NPC282531
Remote Similarity	0.6381	NPC150048
Remote Similarity	0.6381	NPC203754
Remote Similarity	0.6379	NPC149014
Remote Similarity	0.6379	NPC473310
Remote Similarity	0.6371	NPC476492
Remote Similarity	0.6368	NPC256893
Remote Similarity	0.6368	NPC138842
Remote Similarity	0.6364	NPC470732
Remote Similarity	0.6364	NPC208060
Remote Similarity	0.6359	NPC284635
Remote Similarity	0.6356	NPC19170
Remote Similarity	0.6355	NPC469762
Remote Similarity	0.6355	NPC284678
Remote Similarity	0.6351	NPC68354
Remote Similarity	0.6348	NPC473757
Remote Similarity	0.6347	NPC326422
Remote Similarity	0.6346	NPC164664
Remote Similarity	0.6344	NPC71238
Remote Similarity	0.6338	NPC477891
Remote Similarity	0.6337	NPC30540
Remote Similarity	0.6333	NPC37423
Remote Similarity	0.6333	NPC275305
Remote Similarity	0.6326	NPC308931
Remote Similarity	0.6326	NPC99939
Remote Similarity	0.6325	NPC77022
Remote Similarity	0.6324	NPC477591
Remote Similarity	0.6324	NPC300238
Remote Similarity	0.6318	NPC470233
Remote Similarity	0.6313	NPC314372
Remote Similarity	0.6313	NPC204141
Remote Similarity	0.6305	NPC51054
Remote Similarity	0.6298	NPC216221
Remote Similarity	0.6294	NPC190296
Remote Similarity	0.6294	NPC20144
Remote Similarity	0.6293	NPC62995
Remote Similarity	0.6293	NPC229173
Remote Similarity	0.6292	NPC160666
Remote Similarity	0.6283	NPC470500
Remote Similarity	0.6283	NPC470505
Remote Similarity	0.6281	NPC143872
Remote Similarity	0.628	NPC195507
Remote Similarity	0.628	NPC2165
Remote Similarity	0.6276	NPC297862
Remote Similarity	0.6276	NPC156003
Remote Similarity	0.6275	NPC129721
Remote Similarity	0.6273	NPC474177
Remote Similarity	0.6269	NPC105818
Remote Similarity	0.6269	NPC24678
Remote Similarity	0.6267	NPC254762
Remote Similarity	0.6262	NPC253687
Remote Similarity	0.6262	NPC233936
Remote Similarity	0.6261	NPC320968
Remote Similarity	0.6261	NPC2497
Remote Similarity	0.6256	NPC469938
Remote Similarity	0.625	NPC106771
Remote Similarity	0.625	NPC23420
Remote Similarity	0.625	NPC303820
Remote Similarity	0.625	NPC116622
Remote Similarity	0.625	NPC205254
Remote Similarity	0.6244	NPC133261
Remote Similarity	0.6244	NPC176199
Remote Similarity	0.6244	NPC133366
Remote Similarity	0.6244	NPC215795
Remote Similarity	0.6239	NPC317701
Remote Similarity	0.6239	NPC255909
Remote Similarity	0.6238	NPC476686
Remote Similarity	0.6238	NPC476688
Remote Similarity	0.6238	NPC82331
Remote Similarity	0.6238	NPC105758
Remote Similarity	0.6233	NPC102755
Remote Similarity	0.6231	NPC159856
Remote Similarity	0.6228	NPC175916
Remote Similarity	0.6227	NPC324149
Remote Similarity	0.6226	NPC474958
Remote Similarity	0.6223	NPC251936
Remote Similarity	0.6222	NPC94211
Remote Similarity	0.6222	NPC475935
Remote Similarity	0.6222	NPC52909
Remote Similarity	0.622	NPC317430
Remote Similarity	0.622	NPC201700
Remote Similarity	0.622	NPC63751
Remote Similarity	0.622	NPC63109
Remote Similarity	0.622	NPC278874
Remote Similarity	0.6217	NPC5145
Remote Similarity	0.6216	NPC128244
Remote Similarity	0.6214	NPC81229
Remote Similarity	0.6214	NPC255229
Remote Similarity	0.6207	NPC73952
Remote Similarity	0.6207	NPC469760
Remote Similarity	0.6207	NPC469763
Remote Similarity	0.6207	NPC469765
Remote Similarity	0.6207	NPC469786
Remote Similarity	0.6207	NPC259644
Remote Similarity	0.6207	NPC25008
Remote Similarity	0.6205	NPC150259
Remote Similarity	0.6204	NPC467063
Remote Similarity	0.6203	NPC46358
Remote Similarity	0.6202	NPC274229
Remote Similarity	0.6201	NPC66699

Drug Structure

NPD3265 OpenBabel08211703112D 29 33 0 0 0 0 0 0 0 0999 V2000 -4.3301 -1.5000 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 -0.8660 -2.5000 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 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 0.9032 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 3.8412 0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 2.0741 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 4.1776 1.5842 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 0.9151 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 2.4563 1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 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 1.1691 2.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8357 0.1061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.3799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 1.0842 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 6.6616 -0.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -0.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 22 2 0 0 0 0 10 17 1 0 0 0 0 10 21 2 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 22 26 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DND000006
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	17754438
ChEBI
CAS Number

Drug Properties

Molecular Weight	372.14
ALogP	-0.3991
MLogP	2.56
XLogP	1.078
HDA	9
HBD	1
Rotatable Bonds	6
TPSA	107.43
RO5 Violation	0