NPASS drugs

Drug Information

Drug ID:	NPD3860
Drug Name:	NNC-14-0189
Molecular Formula:	C20H20FN7O
Canonical SMILES:	CN1CCN(CC1)c1nc2c(ncn2c2c1cc(F)cc2)c1noc(n1)C1CC1
Standard InCHI:	InChI=1S/C20H20FN7O/c1-26-6-8-27(9-7-26)18-14-10-13(21)4-5-15(14)28-11-22-16(19(28)24-18)17-23-20(29-25-17)12-2-3-12/h4-5,10-12H,2-3,6-9H2,1H3
Standard InCHIKey:	HIBQQLJKYMSZOZ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3860

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	595
0.1-0.2	10391
0.2-0.3	14229
0.3-0.4	2438
0.4-0.5	1648
0.5-0.6	1304
0.6-0.7	280
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	0.7577	NPC317054
Intermediate Similarity	0.7157	NPC32534
Intermediate Similarity	0.7056	NPC56233
Intermediate Similarity	0.7041	NPC478182
Intermediate Similarity	0.7005	NPC116555
Remote Similarity	0.6995	NPC476219
Remote Similarity	0.699	NPC478185
Remote Similarity	0.6982	NPC267811
Remote Similarity	0.6963	NPC469308
Remote Similarity	0.6888	NPC293487
Remote Similarity	0.6869	NPC478184
Remote Similarity	0.6829	NPC16659
Remote Similarity	0.6823	NPC470111
Remote Similarity	0.68	NPC478183
Remote Similarity	0.678	NPC265710
Remote Similarity	0.6765	NPC280852
Remote Similarity	0.6735	NPC476297
Remote Similarity	0.6734	NPC225018
Remote Similarity	0.6733	NPC91895
Remote Similarity	0.6726	NPC471603
Remote Similarity	0.6724	NPC69843
Remote Similarity	0.67	NPC317105
Remote Similarity	0.6696	NPC282247
Remote Similarity	0.6684	NPC478186
Remote Similarity	0.6667	NPC141612
Remote Similarity	0.6667	NPC236711
Remote Similarity	0.6667	NPC17273
Remote Similarity	0.6667	NPC40070
Remote Similarity	0.6667	NPC135601
Remote Similarity	0.665	NPC240088
Remote Similarity	0.665	NPC473380
Remote Similarity	0.665	NPC470203
Remote Similarity	0.665	NPC194881
Remote Similarity	0.6624	NPC470323
Remote Similarity	0.6622	NPC71238
Remote Similarity	0.6604	NPC472289
Remote Similarity	0.66	NPC470204
Remote Similarity	0.6596	NPC935
Remote Similarity	0.6596	NPC267078
Remote Similarity	0.6585	NPC161861
Remote Similarity	0.658	NPC130570
Remote Similarity	0.6568	NPC474357
Remote Similarity	0.6566	NPC120070
Remote Similarity	0.654	NPC99939
Remote Similarity	0.654	NPC308931
Remote Similarity	0.6538	NPC12649
Remote Similarity	0.6533	NPC54981
Remote Similarity	0.6516	NPC317701
Remote Similarity	0.6507	NPC24864
Remote Similarity	0.6496	NPC107160
Remote Similarity	0.6493	NPC108011
Remote Similarity	0.6473	NPC471579
Remote Similarity	0.6465	NPC117244
Remote Similarity	0.6465	NPC473763
Remote Similarity	0.6465	NPC470233
Remote Similarity	0.6462	NPC476341
Remote Similarity	0.6436	NPC122141
Remote Similarity	0.6436	NPC229173
Remote Similarity	0.6435	NPC471386
Remote Similarity	0.6432	NPC138842
Remote Similarity	0.6422	NPC2165
Remote Similarity	0.6422	NPC195507
Remote Similarity	0.6419	NPC231536
Remote Similarity	0.6419	NPC470731
Remote Similarity	0.6415	NPC21429
Remote Similarity	0.6402	NPC158055
Remote Similarity	0.6398	NPC315822
Remote Similarity	0.6396	NPC114209
Remote Similarity	0.6395	NPC312942
Remote Similarity	0.6395	NPC253987
Remote Similarity	0.6395	NPC327095
Remote Similarity	0.6394	NPC469938
Remote Similarity	0.6384	NPC475288
Remote Similarity	0.6382	NPC469975
Remote Similarity	0.6378	NPC470440
Remote Similarity	0.6377	NPC476686
Remote Similarity	0.6377	NPC105758
Remote Similarity	0.6377	NPC476688
Remote Similarity	0.6376	NPC250835
Remote Similarity	0.6373	NPC271797
Remote Similarity	0.6373	NPC21174
Remote Similarity	0.6371	NPC116622
Remote Similarity	0.6368	NPC476817
Remote Similarity	0.6368	NPC40455
Remote Similarity	0.6359	NPC20144
Remote Similarity	0.635	NPC325903
Remote Similarity	0.634	NPC19170
Remote Similarity	0.6339	NPC473376
Remote Similarity	0.6338	NPC472119
Remote Similarity	0.6333	NPC14325
Remote Similarity	0.6333	NPC28848
Remote Similarity	0.633	NPC326422
Remote Similarity	0.6329	NPC164664
Remote Similarity	0.6329	NPC156003
Remote Similarity	0.6313	NPC201380
Remote Similarity	0.6313	NPC179787
Remote Similarity	0.6311	NPC39092
Remote Similarity	0.6308	NPC277157
Remote Similarity	0.6305	NPC475990
Remote Similarity	0.6305	NPC474880
Remote Similarity	0.6305	NPC221786
Remote Similarity	0.6296	NPC213629
Remote Similarity	0.629	NPC474389
Remote Similarity	0.6283	NPC243850
Remote Similarity	0.6281	NPC321911
Remote Similarity	0.628	NPC278874
Remote Similarity	0.6279	NPC94752
Remote Similarity	0.6279	NPC478077
Remote Similarity	0.6277	NPC470732
Remote Similarity	0.6276	NPC476408
Remote Similarity	0.6275	NPC255229
Remote Similarity	0.6275	NPC81229
Remote Similarity	0.6274	NPC15840
Remote Similarity	0.6269	NPC281094
Remote Similarity	0.6268	NPC208060
Remote Similarity	0.6266	NPC250178
Remote Similarity	0.6263	NPC63545
Remote Similarity	0.6261	NPC297862
Remote Similarity	0.6256	NPC474180
Remote Similarity	0.6256	NPC198673
Remote Similarity	0.6256	NPC188821
Remote Similarity	0.6256	NPC284635
Remote Similarity	0.6256	NPC64436
Remote Similarity	0.6256	NPC238499
Remote Similarity	0.625	NPC53947
Remote Similarity	0.625	NPC474897
Remote Similarity	0.6245	NPC295452
Remote Similarity	0.6245	NPC171393
Remote Similarity	0.6244	NPC307191
Remote Similarity	0.6244	NPC477891
Remote Similarity	0.6239	NPC238457
Remote Similarity	0.6238	NPC297034
Remote Similarity	0.6231	NPC469811
Remote Similarity	0.6226	NPC248462
Remote Similarity	0.6225	NPC477591
Remote Similarity	0.6225	NPC300238
Remote Similarity	0.6224	NPC141053
Remote Similarity	0.6219	NPC472260
Remote Similarity	0.6216	NPC168911
Remote Similarity	0.6216	NPC474916
Remote Similarity	0.6215	NPC470205
Remote Similarity	0.6215	NPC143533
Remote Similarity	0.6215	NPC471609
Remote Similarity	0.6212	NPC204141
Remote Similarity	0.6208	NPC21461
Remote Similarity	0.6207	NPC51054
Remote Similarity	0.6205	NPC104483
Remote Similarity	0.6201	NPC85273
Remote Similarity	0.6199	NPC128244
Remote Similarity	0.6197	NPC40530
Remote Similarity	0.6197	NPC314281
Remote Similarity	0.6193	NPC324091
Remote Similarity	0.6186	NPC228835
Remote Similarity	0.6186	NPC314102
Remote Similarity	0.6186	NPC251722
Remote Similarity	0.6186	NPC467063
Remote Similarity	0.6186	NPC258480
Remote Similarity	0.6179	NPC157583
Remote Similarity	0.6176	NPC216643
Remote Similarity	0.6176	NPC472832
Remote Similarity	0.6176	NPC18308
Remote Similarity	0.6176	NPC132631
Remote Similarity	0.6176	NPC103687
Remote Similarity	0.6175	NPC17059
Remote Similarity	0.6174	NPC320968
Remote Similarity	0.6173	NPC115611
Remote Similarity	0.6168	NPC191415
Remote Similarity	0.6167	NPC477175
Remote Similarity	0.6167	NPC470730
Remote Similarity	0.6167	NPC115595
Remote Similarity	0.6164	NPC472097
Remote Similarity	0.6157	NPC79062
Remote Similarity	0.6157	NPC472107
Remote Similarity	0.6154	NPC49217
Remote Similarity	0.6154	NPC473310
Remote Similarity	0.6151	NPC476491
Remote Similarity	0.6147	NPC6865
Remote Similarity	0.6147	NPC153980
Remote Similarity	0.6146	NPC92796
Remote Similarity	0.6146	NPC135141
Remote Similarity	0.6143	NPC265576
Remote Similarity	0.6143	NPC239954
Remote Similarity	0.6143	NPC212213
Remote Similarity	0.6142	NPC63109
Remote Similarity	0.6141	NPC475969
Remote Similarity	0.6141	NPC475859
Remote Similarity	0.614	NPC473362
Remote Similarity	0.614	NPC166492
Remote Similarity	0.6137	NPC274982
Remote Similarity	0.6131	NPC86288
Remote Similarity	0.6129	NPC66210
Remote Similarity	0.6122	NPC88097
Remote Similarity	0.6121	NPC54744
Remote Similarity	0.6121	NPC91179
Remote Similarity	0.6116	NPC220797
Remote Similarity	0.6116	NPC165743
Remote Similarity	0.6116	NPC153123
Remote Similarity	0.6116	NPC474318
Remote Similarity	0.6116	NPC201266
Remote Similarity	0.6116	NPC268744

Drug Structure

NPD3860 OpenBabel08211704332D 29 34 0 0 0 0 0 0 0 0999 V2000 6.4562 -0.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -5.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 -2.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 -0.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 -2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 -1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 -4.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -4.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 -5.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -3.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -4.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -2.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 -5.8781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -3.3781 0.0000 N 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 2.1261 -2.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 -1.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 -2.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -3.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 22 2 0 0 0 0 11 28 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 25 2 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013625
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.17
ALogP	0.719
MLogP	2.67
XLogP	2.679
HDA	6
HBD	0
Rotatable Bonds	5
TPSA	75.59
RO5 Violation	0