NPASS drugs

Drug Information

Drug ID:	NPD3418
Drug Name:
Molecular Formula:	C19H21F2N7O2
Canonical SMILES:	FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2)F
Standard InCHI:	InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
Standard InCHIKey:	HGVNLRPZOWWDKD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3418

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	565
0.1-0.2	11397
0.2-0.3	13451
0.3-0.4	2366
0.4-0.5	1865
0.5-0.6	1143
0.6-0.7	99
0.7-0.8	4
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	0.7301	NPC216159
Intermediate Similarity	0.7246	NPC42483
Intermediate Similarity	0.7127	NPC317054
Intermediate Similarity	0.7076	NPC114209
Remote Similarity	0.6875	NPC476219
Remote Similarity	0.678	NPC120070
Remote Similarity	0.6731	NPC143156
Remote Similarity	0.663	NPC81229
Remote Similarity	0.663	NPC255229
Remote Similarity	0.6592	NPC476297
Remote Similarity	0.6574	NPC21461
Remote Similarity	0.6562	NPC476341
Remote Similarity	0.6517	NPC469308
Remote Similarity	0.6512	NPC107160
Remote Similarity	0.648	NPC469975
Remote Similarity	0.6446	NPC75999
Remote Similarity	0.6436	NPC314557
Remote Similarity	0.6413	NPC470203
Remote Similarity	0.6409	NPC158055
Remote Similarity	0.6406	NPC47596
Remote Similarity	0.6393	NPC300238
Remote Similarity	0.6387	NPC133261
Remote Similarity	0.6373	NPC471609
Remote Similarity	0.6373	NPC143533
Remote Similarity	0.6368	NPC315715
Remote Similarity	0.6368	NPC24594
Remote Similarity	0.6368	NPC472122
Remote Similarity	0.6364	NPC20144
Remote Similarity	0.6359	NPC470204
Remote Similarity	0.6354	NPC472105
Remote Similarity	0.6354	NPC187827
Remote Similarity	0.6344	NPC2165
Remote Similarity	0.6344	NPC195507
Remote Similarity	0.6324	NPC194881
Remote Similarity	0.6302	NPC12649
Remote Similarity	0.6292	NPC204141
Remote Similarity	0.629	NPC478182
Remote Similarity	0.6289	NPC472104
Remote Similarity	0.6286	NPC471603
Remote Similarity	0.6286	NPC104483
Remote Similarity	0.627	NPC229173
Remote Similarity	0.6262	NPC250178
Remote Similarity	0.6257	NPC478186
Remote Similarity	0.6256	NPC313421
Remote Similarity	0.6243	NPC40070
Remote Similarity	0.6237	NPC478185
Remote Similarity	0.6237	NPC225018
Remote Similarity	0.6223	NPC56233
Remote Similarity	0.6216	NPC474880
Remote Similarity	0.6216	NPC221786
Remote Similarity	0.6216	NPC293487
Remote Similarity	0.6212	NPC472289
Remote Similarity	0.6205	NPC472109
Remote Similarity	0.6205	NPC472110
Remote Similarity	0.6198	NPC280852
Remote Similarity	0.6193	NPC88097
Remote Similarity	0.6183	NPC122141
Remote Similarity	0.6178	NPC472123
Remote Similarity	0.6154	NPC477891
Remote Similarity	0.6142	NPC79062
Remote Similarity	0.6142	NPC472107
Remote Similarity	0.6138	NPC478183
Remote Similarity	0.6133	NPC470111
Remote Similarity	0.6122	NPC139291
Remote Similarity	0.6122	NPC472108
Remote Similarity	0.612	NPC470233
Remote Similarity	0.6117	NPC478184
Remote Similarity	0.6106	NPC214827
Remote Similarity	0.6106	NPC314930
Remote Similarity	0.6094	NPC208060
Remote Similarity	0.6082	NPC326575
Remote Similarity	0.6073	NPC32534
Remote Similarity	0.6073	NPC474897
Remote Similarity	0.607	NPC316756
Remote Similarity	0.6067	NPC115611
Remote Similarity	0.6063	NPC187145
Remote Similarity	0.6059	NPC289299
Remote Similarity	0.6059	NPC57994
Remote Similarity	0.6054	NPC160666
Remote Similarity	0.6043	NPC475990
Remote Similarity	0.6042	NPC105758
Remote Similarity	0.6042	NPC476688
Remote Similarity	0.6042	NPC476686
Remote Similarity	0.603	NPC141612
Remote Similarity	0.603	NPC17273
Remote Similarity	0.603	NPC478077
Remote Similarity	0.603	NPC66210
Remote Similarity	0.603	NPC135601
Remote Similarity	0.6029	NPC472116
Remote Similarity	0.6021	NPC278874
Remote Similarity	0.6021	NPC317430
Remote Similarity	0.602	NPC469470
Remote Similarity	0.602	NPC469501
Remote Similarity	0.602	NPC24864
Remote Similarity	0.6019	NPC116555
Remote Similarity	0.6019	NPC475024
Remote Similarity	0.6011	NPC282531
Remote Similarity	0.601	NPC258480
Remote Similarity	0.601	NPC108011
Remote Similarity	0.601	NPC472119
Remote Similarity	0.6	NPC28848
Remote Similarity	0.6	NPC325903
Remote Similarity	0.6	NPC14325
Remote Similarity	0.599	NPC144114
Remote Similarity	0.599	NPC472097
Remote Similarity	0.599	NPC307191
Remote Similarity	0.599	NPC118776
Remote Similarity	0.599	NPC91895
Remote Similarity	0.5989	NPC63545
Remote Similarity	0.5979	NPC297034
Remote Similarity	0.5979	NPC253687
Remote Similarity	0.5978	NPC284635
Remote Similarity	0.5966	NPC198988
Remote Similarity	0.5965	NPC30540
Remote Similarity	0.5956	NPC179787
Remote Similarity	0.5956	NPC201380
Remote Similarity	0.5956	NPC469811
Remote Similarity	0.5954	NPC476131
Remote Similarity	0.5947	NPC21174
Remote Similarity	0.5947	NPC469541
Remote Similarity	0.5947	NPC271797
Remote Similarity	0.5946	NPC2497
Remote Similarity	0.5943	NPC71238
Remote Similarity	0.5939	NPC15840
Remote Similarity	0.5934	NPC470440
Remote Similarity	0.5933	NPC182507
Remote Similarity	0.5931	NPC198673
Remote Similarity	0.593	NPC284678
Remote Similarity	0.593	NPC21429
Remote Similarity	0.5924	NPC321911
Remote Similarity	0.592	NPC69914
Remote Similarity	0.5918	NPC211997
Remote Similarity	0.5899	NPC125746
Remote Similarity	0.5895	NPC224632
Remote Similarity	0.5894	NPC168911
Remote Similarity	0.5894	NPC265576
Remote Similarity	0.5889	NPC238499
Remote Similarity	0.5885	NPC49217
Remote Similarity	0.5874	NPC245916
Remote Similarity	0.5873	NPC477591
Remote Similarity	0.5872	NPC267811
Remote Similarity	0.587	NPC21605
Remote Similarity	0.5867	NPC150048
Remote Similarity	0.5867	NPC203754
Remote Similarity	0.5867	NPC134586
Remote Similarity	0.5864	NPC78375
Remote Similarity	0.5864	NPC476446
Remote Similarity	0.5864	NPC469813
Remote Similarity	0.5864	NPC247987
Remote Similarity	0.586	NPC242923
Remote Similarity	0.586	NPC54981
Remote Similarity	0.5859	NPC314281
Remote Similarity	0.5859	NPC40530
Remote Similarity	0.5859	NPC16659
Remote Similarity	0.5856	NPC88121
Remote Similarity	0.5855	NPC1527
Remote Similarity	0.5849	NPC238457
Remote Similarity	0.5846	NPC161861
Remote Similarity	0.5843	NPC325252
Remote Similarity	0.5838	NPC288445
Remote Similarity	0.5838	NPC234987
Remote Similarity	0.5829	NPC281094
Remote Similarity	0.5826	NPC251936
Remote Similarity	0.5826	NPC472027
Remote Similarity	0.5825	NPC164664
Remote Similarity	0.582	NPC236711
Remote Similarity	0.582	NPC124276
Remote Similarity	0.5817	NPC212213
Remote Similarity	0.5817	NPC239954
Remote Similarity	0.5816	NPC469938
Remote Similarity	0.5816	NPC471579
Remote Similarity	0.5813	NPC110741
Remote Similarity	0.5812	NPC79911
Remote Similarity	0.5811	NPC327095
Remote Similarity	0.5811	NPC312942
Remote Similarity	0.5811	NPC253987
Remote Similarity	0.581	NPC251722
Remote Similarity	0.581	NPC314102
Remote Similarity	0.5808	NPC265710
Remote Similarity	0.5805	NPC472031
Remote Similarity	0.5805	NPC472067
Remote Similarity	0.5805	NPC472113
Remote Similarity	0.5805	NPC472066
Remote Similarity	0.5801	NPC2949
Remote Similarity	0.5801	NPC59084
Remote Similarity	0.58	NPC48938
Remote Similarity	0.5795	NPC158129
Remote Similarity	0.5792	NPC311858
Remote Similarity	0.5785	NPC40455
Remote Similarity	0.5784	NPC472112
Remote Similarity	0.5783	NPC84268
Remote Similarity	0.5781	NPC317105
Remote Similarity	0.578	NPC50511
Remote Similarity	0.5775	NPC475288
Remote Similarity	0.5774	NPC54102
Remote Similarity	0.5774	NPC162689
Remote Similarity	0.5771	NPC472294
Remote Similarity	0.5769	NPC277157
Remote Similarity	0.5769	NPC473868
Remote Similarity	0.5769	NPC63157

Drug Structure

NPD3418 OpenBabel08211703112D 30 34 0 0 0 0 0 0 0 0999 V2000 4.6019 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9546 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 2.6418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.3546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 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 0.8660 -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 0.0000 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 29 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 28 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002374
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11647372
ChEBI
CAS Number

Drug Properties

Molecular Weight	417.17
ALogP	0.428
MLogP	2.34
XLogP	2.372
HDA	9
HBD	0
Rotatable Bonds	6
TPSA	80.91
RO5 Violation	0