NPASS drugs

Drug Information

Drug ID:	NPD2839
Drug Name:	Adipiplon
Molecular Formula:	C18H18FN7
Canonical SMILES:	CCCc1c(ncn2c1nc(n2)C)Cn1ccnc1c1ncccc1F
Standard InCHI:	InChI=1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3
Standard InCHIKey:	UAMAIHOEGLEXSV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2839

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	1826
0.1-0.2	11578
0.2-0.3	12741
0.3-0.4	2043
0.4-0.5	1566
0.5-0.6	967
0.6-0.7	163
0.7-0.8	6
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	0.7912	NPC317054
Intermediate Similarity	0.7433	NPC471579
Intermediate Similarity	0.7313	NPC469308
Intermediate Similarity	0.7011	NPC476219
Intermediate Similarity	0.7011	NPC120070
Intermediate Similarity	0.7005	NPC470203
Remote Similarity	0.6968	NPC317105
Remote Similarity	0.6952	NPC470204
Remote Similarity	0.6943	NPC280852
Remote Similarity	0.694	NPC40070
Remote Similarity	0.6864	NPC107160
Remote Similarity	0.685	NPC472289
Remote Similarity	0.6828	NPC476297
Remote Similarity	0.6811	NPC470233
Remote Similarity	0.6808	NPC471603
Remote Similarity	0.6777	NPC116555
Remote Similarity	0.6759	NPC267811
Remote Similarity	0.6739	NPC114209
Remote Similarity	0.6739	NPC470111
Remote Similarity	0.6733	NPC231536
Remote Similarity	0.6684	NPC122141
Remote Similarity	0.6649	NPC253687
Remote Similarity	0.6649	NPC201380
Remote Similarity	0.6649	NPC225018
Remote Similarity	0.6649	NPC179787
Remote Similarity	0.6615	NPC478182
Remote Similarity	0.6613	NPC321911
Remote Similarity	0.6596	NPC325903
Remote Similarity	0.6595	NPC63545
Remote Similarity	0.6562	NPC478185
Remote Similarity	0.6559	NPC469811
Remote Similarity	0.655	NPC307191
Remote Similarity	0.6548	NPC297034
Remote Similarity	0.6545	NPC477591
Remote Similarity	0.6545	NPC300238
Remote Similarity	0.6541	NPC86288
Remote Similarity	0.6502	NPC130570
Remote Similarity	0.65	NPC16659
Remote Similarity	0.6497	NPC476131
Remote Similarity	0.6494	NPC476322
Remote Similarity	0.6489	NPC53947
Remote Similarity	0.6485	NPC108011
Remote Similarity	0.6464	NPC216159
Remote Similarity	0.6462	NPC56233
Remote Similarity	0.6461	NPC69914
Remote Similarity	0.6458	NPC293487
Remote Similarity	0.645	NPC265710
Remote Similarity	0.6443	NPC478184
Remote Similarity	0.6432	NPC20144
Remote Similarity	0.6429	NPC314102
Remote Similarity	0.6429	NPC251722
Remote Similarity	0.6429	NPC150259
Remote Similarity	0.6417	NPC288838
Remote Similarity	0.6416	NPC182570
Remote Similarity	0.6416	NPC265605
Remote Similarity	0.6416	NPC48564
Remote Similarity	0.641	NPC2165
Remote Similarity	0.641	NPC195507
Remote Similarity	0.6406	NPC236711
Remote Similarity	0.6404	NPC470323
Remote Similarity	0.6378	NPC478183
Remote Similarity	0.6376	NPC267078
Remote Similarity	0.6376	NPC935
Remote Similarity	0.6368	NPC469975
Remote Similarity	0.6364	NPC82331
Remote Similarity	0.6355	NPC471609
Remote Similarity	0.6349	NPC282531
Remote Similarity	0.6348	NPC474357
Remote Similarity	0.634	NPC229173
Remote Similarity	0.6335	NPC138842
Remote Similarity	0.6328	NPC75999
Remote Similarity	0.6321	NPC216643
Remote Similarity	0.6319	NPC296437
Remote Similarity	0.6318	NPC240088
Remote Similarity	0.6318	NPC473380
Remote Similarity	0.6313	NPC91895
Remote Similarity	0.6298	NPC39092
Remote Similarity	0.6284	NPC470266
Remote Similarity	0.6277	NPC204141
Remote Similarity	0.6269	NPC474958
Remote Similarity	0.6261	NPC21461
Remote Similarity	0.625	NPC250178
Remote Similarity	0.625	NPC46358
Remote Similarity	0.6244	NPC282247
Remote Similarity	0.6243	NPC143872
Remote Similarity	0.6237	NPC476521
Remote Similarity	0.6237	NPC284635
Remote Similarity	0.6237	NPC115611
Remote Similarity	0.6231	NPC32534
Remote Similarity	0.6216	NPC476528
Remote Similarity	0.6216	NPC476433
Remote Similarity	0.6212	NPC49217
Remote Similarity	0.6205	NPC92796
Remote Similarity	0.6205	NPC475990
Remote Similarity	0.6205	NPC221786
Remote Similarity	0.6205	NPC135141
Remote Similarity	0.6205	NPC474880
Remote Similarity	0.6203	NPC197068
Remote Similarity	0.6185	NPC471402
Remote Similarity	0.6185	NPC297486
Remote Similarity	0.6185	NPC240136
Remote Similarity	0.6183	NPC476013
Remote Similarity	0.6183	NPC73767
Remote Similarity	0.6183	NPC476520
Remote Similarity	0.6183	NPC474986
Remote Similarity	0.6183	NPC476522
Remote Similarity	0.6183	NPC110126
Remote Similarity	0.618	NPC158055
Remote Similarity	0.6162	NPC274229
Remote Similarity	0.6154	NPC54981
Remote Similarity	0.6154	NPC471322
Remote Similarity	0.615	NPC469767
Remote Similarity	0.615	NPC469780
Remote Similarity	0.615	NPC97343
Remote Similarity	0.615	NPC469783
Remote Similarity	0.615	NPC469784
Remote Similarity	0.615	NPC474897
Remote Similarity	0.615	NPC469761
Remote Similarity	0.615	NPC469779
Remote Similarity	0.615	NPC469768
Remote Similarity	0.6147	NPC69843
Remote Similarity	0.6127	NPC12649
Remote Similarity	0.6124	NPC27740
Remote Similarity	0.6117	NPC469766
Remote Similarity	0.6114	NPC472260
Remote Similarity	0.6103	NPC476464
Remote Similarity	0.6102	NPC329825
Remote Similarity	0.6098	NPC40530
Remote Similarity	0.6098	NPC314281
Remote Similarity	0.6096	NPC104483
Remote Similarity	0.6096	NPC316811
Remote Similarity	0.6096	NPC315348
Remote Similarity	0.6096	NPC32002
Remote Similarity	0.6096	NPC88097
Remote Similarity	0.6091	NPC44773
Remote Similarity	0.6091	NPC215584
Remote Similarity	0.6089	NPC477611
Remote Similarity	0.6089	NPC166424
Remote Similarity	0.6089	NPC146373
Remote Similarity	0.6089	NPC245244
Remote Similarity	0.6085	NPC476408
Remote Similarity	0.6075	NPC84911
Remote Similarity	0.6075	NPC105127
Remote Similarity	0.6071	NPC129721
Remote Similarity	0.607	NPC164664
Remote Similarity	0.6069	NPC84268
Remote Similarity	0.6066	NPC101165
Remote Similarity	0.6059	NPC27802
Remote Similarity	0.6058	NPC476341
Remote Similarity	0.6054	NPC198988
Remote Similarity	0.6052	NPC160666
Remote Similarity	0.6044	NPC62995
Remote Similarity	0.6041	NPC56765
Remote Similarity	0.604	NPC476688
Remote Similarity	0.604	NPC105758
Remote Similarity	0.604	NPC201634
Remote Similarity	0.604	NPC476686
Remote Similarity	0.6022	NPC96102
Remote Similarity	0.6022	NPC29886
Remote Similarity	0.6022	NPC261195
Remote Similarity	0.602	NPC278874
Remote Similarity	0.6019	NPC314919
Remote Similarity	0.6019	NPC24864
Remote Similarity	0.6018	NPC71238
Remote Similarity	0.6017	NPC132631
Remote Similarity	0.6017	NPC103687
Remote Similarity	0.6009	NPC326422
Remote Similarity	0.6009	NPC242923
Remote Similarity	0.6	NPC42483
Remote Similarity	0.599	NPC478186
Remote Similarity	0.599	NPC316910
Remote Similarity	0.5989	NPC125746
Remote Similarity	0.5982	NPC317701
Remote Similarity	0.5981	NPC15102
Remote Similarity	0.5981	NPC308931
Remote Similarity	0.5981	NPC99939
Remote Similarity	0.598	NPC469938
Remote Similarity	0.5979	NPC59084
Remote Similarity	0.5978	NPC290094
Remote Similarity	0.5978	NPC82295
Remote Similarity	0.5973	NPC166492
Remote Similarity	0.5973	NPC473362
Remote Similarity	0.5972	NPC265576
Remote Similarity	0.5968	NPC150447
Remote Similarity	0.5966	NPC91958
Remote Similarity	0.5966	NPC30540
Remote Similarity	0.5959	NPC21605
Remote Similarity	0.5958	NPC171393
Remote Similarity	0.5958	NPC295452
Remote Similarity	0.5957	NPC169433
Remote Similarity	0.595	NPC90723
Remote Similarity	0.5947	NPC63157
Remote Similarity	0.5947	NPC473868
Remote Similarity	0.5943	NPC476566
Remote Similarity	0.5939	NPC51054
Remote Similarity	0.5938	NPC285731
Remote Similarity	0.5938	NPC314372
Remote Similarity	0.5936	NPC325252
Remote Similarity	0.5935	NPC474180
Remote Similarity	0.5935	NPC188821

Drug Structure

NPD2839 OpenBabel08211702562D 26 29 0 0 0 0 0 0 0 0999 V2000 0.8316 3.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5727 0.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5727 1.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 3.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 2.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 1.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 3.3119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 0.8119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 3.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -0.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 1.9052 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 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 20 2 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 22 2 0 0 0 0 11 26 1 0 0 0 0 12 23 1 0 0 0 0 12 24 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005977
DrugBank	DB06579
ChEMBL	CHEMBL2103791
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	840486-93-3

Drug Properties

Molecular Weight	351.16
ALogP	0.3947
MLogP	2.56
XLogP	3.343
HDA	7
HBD	0
Rotatable Bonds	8
TPSA	73.79
RO5 Violation	0