NPASS drugs

Drug Information

Drug ID:	NPD5815
Drug Name:
Molecular Formula:	C24H20F2N4
Canonical SMILES:	Fc1cc(cc(c1CNC1Cc2c(C1)cccc2)F)c1cccc(c1)c1n[nH]cn1
Standard InCHI:	InChI=1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)
Standard InCHIKey:	WIEDUMBCZQRGSY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5815

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	1004
0.1-0.2	9201
0.2-0.3	14610
0.3-0.4	3418
0.4-0.5	1862
0.5-0.6	730
0.6-0.7	65
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	0.6587	NPC469308
Remote Similarity	0.6564	NPC317054
Remote Similarity	0.6492	NPC470203
Remote Similarity	0.6486	NPC114209
Remote Similarity	0.648	NPC471579
Remote Similarity	0.6474	NPC300238
Remote Similarity	0.6474	NPC41257
Remote Similarity	0.6467	NPC204141
Remote Similarity	0.644	NPC44773
Remote Similarity	0.644	NPC215584
Remote Similarity	0.644	NPC470204
Remote Similarity	0.6432	NPC143872
Remote Similarity	0.6416	NPC52764
Remote Similarity	0.6387	NPC56765
Remote Similarity	0.6387	NPC318065
Remote Similarity	0.6387	NPC206819
Remote Similarity	0.6374	NPC312092
Remote Similarity	0.6344	NPC288838
Remote Similarity	0.6335	NPC286427
Remote Similarity	0.6335	NPC216643
Remote Similarity	0.633	NPC53947
Remote Similarity	0.6296	NPC470233
Remote Similarity	0.6269	NPC122141
Remote Similarity	0.6257	NPC101165
Remote Similarity	0.6222	NPC473930
Remote Similarity	0.621	NPC471603
Remote Similarity	0.6205	NPC90723
Remote Similarity	0.6178	NPC325903
Remote Similarity	0.6175	NPC125746
Remote Similarity	0.6162	NPC469784
Remote Similarity	0.6162	NPC469783
Remote Similarity	0.6162	NPC469779
Remote Similarity	0.6162	NPC469768
Remote Similarity	0.6162	NPC469780
Remote Similarity	0.6162	NPC469761
Remote Similarity	0.6162	NPC469767
Remote Similarity	0.6158	NPC33421
Remote Similarity	0.6142	NPC49217
Remote Similarity	0.6134	NPC92796
Remote Similarity	0.6134	NPC135141
Remote Similarity	0.6129	NPC469766
Remote Similarity	0.6126	NPC469975
Remote Similarity	0.612	NPC96102
Remote Similarity	0.6108	NPC73767
Remote Similarity	0.6087	NPC105127
Remote Similarity	0.6087	NPC84911
Remote Similarity	0.608	NPC194411
Remote Similarity	0.6078	NPC307191
Remote Similarity	0.6077	NPC475450
Remote Similarity	0.6071	NPC225018
Remote Similarity	0.6062	NPC476219
Remote Similarity	0.6062	NPC120070
Remote Similarity	0.6045	NPC27740
Remote Similarity	0.6041	NPC317105
Remote Similarity	0.6041	NPC247987
Remote Similarity	0.6033	NPC261195
Remote Similarity	0.6033	NPC29886
Remote Similarity	0.6029	NPC16659
Remote Similarity	0.6027	NPC267811
Remote Similarity	0.6022	NPC110126
Remote Similarity	0.601	NPC59269
Remote Similarity	0.601	NPC280864
Remote Similarity	0.601	NPC17751
Remote Similarity	0.6009	NPC130570
Remote Similarity	0.6	NPC473762
Remote Similarity	0.599	NPC37423
Remote Similarity	0.599	NPC275305
Remote Similarity	0.5989	NPC279081
Remote Similarity	0.598	NPC265710
Remote Similarity	0.598	NPC176199
Remote Similarity	0.598	NPC215795
Remote Similarity	0.5979	NPC476297
Remote Similarity	0.5969	NPC477134
Remote Similarity	0.5969	NPC474880
Remote Similarity	0.5969	NPC475990
Remote Similarity	0.5969	NPC469811
Remote Similarity	0.5969	NPC221786
Remote Similarity	0.5967	NPC473587
Remote Similarity	0.5961	NPC280852
Remote Similarity	0.5955	NPC116555
Remote Similarity	0.595	NPC63751
Remote Similarity	0.5949	NPC51054
Remote Similarity	0.5947	NPC314372
Remote Similarity	0.5947	NPC86288
Remote Similarity	0.5946	NPC325252
Remote Similarity	0.5946	NPC218268
Remote Similarity	0.5942	NPC108011
Remote Similarity	0.5941	NPC477611
Remote Similarity	0.5939	NPC229173
Remote Similarity	0.5938	NPC321911
Remote Similarity	0.5936	NPC88097
Remote Similarity	0.5934	NPC282398
Remote Similarity	0.5934	NPC475428
Remote Similarity	0.5933	NPC254762
Remote Similarity	0.5931	NPC240088
Remote Similarity	0.5931	NPC473380
Remote Similarity	0.5931	NPC68354
Remote Similarity	0.5926	NPC190296
Remote Similarity	0.5922	NPC146373
Remote Similarity	0.5922	NPC245244
Remote Similarity	0.5922	NPC166424
Remote Similarity	0.5918	NPC193740
Remote Similarity	0.5918	NPC167635
Remote Similarity	0.5916	NPC63545
Remote Similarity	0.5907	NPC24678
Remote Similarity	0.5907	NPC105818
Remote Similarity	0.5904	NPC230002
Remote Similarity	0.5902	NPC179365
Remote Similarity	0.5902	NPC82295
Remote Similarity	0.5896	NPC316359
Remote Similarity	0.5896	NPC315617
Remote Similarity	0.5889	NPC250361
Remote Similarity	0.5885	NPC201380
Remote Similarity	0.5885	NPC179787
Remote Similarity	0.5885	NPC21605
Remote Similarity	0.5882	NPC169433
Remote Similarity	0.5879	NPC194640
Remote Similarity	0.5873	NPC473868
Remote Similarity	0.5873	NPC63157
Remote Similarity	0.5864	NPC159856
Remote Similarity	0.586	NPC216159
Remote Similarity	0.5855	NPC282531
Remote Similarity	0.5847	NPC22079
Remote Similarity	0.5846	NPC469765
Remote Similarity	0.5846	NPC259644
Remote Similarity	0.5846	NPC469786
Remote Similarity	0.5846	NPC469763
Remote Similarity	0.5846	NPC25008
Remote Similarity	0.5846	NPC73952
Remote Similarity	0.5846	NPC469760
Remote Similarity	0.5842	NPC474897
Remote Similarity	0.5838	NPC316910
Remote Similarity	0.5837	NPC15102
Remote Similarity	0.5837	NPC99939
Remote Similarity	0.5837	NPC308931
Remote Similarity	0.5829	NPC314102
Remote Similarity	0.5829	NPC251722
Remote Similarity	0.5822	NPC314058
Remote Similarity	0.5822	NPC477167
Remote Similarity	0.5822	NPC473342
Remote Similarity	0.5822	NPC316018
Remote Similarity	0.5822	NPC304187
Remote Similarity	0.5822	NPC477166
Remote Similarity	0.582	NPC59084
Remote Similarity	0.582	NPC2949
Remote Similarity	0.5816	NPC211572
Remote Similarity	0.5816	NPC75540
Remote Similarity	0.5816	NPC212376
Remote Similarity	0.5816	NPC70922
Remote Similarity	0.5816	NPC80597
Remote Similarity	0.5815	NPC471322
Remote Similarity	0.5813	NPC201634
Remote Similarity	0.5811	NPC71238
Remote Similarity	0.5806	NPC198988
Remote Similarity	0.5803	NPC471957
Remote Similarity	0.5801	NPC75999
Remote Similarity	0.5797	NPC300688
Remote Similarity	0.5795	NPC143603
Remote Similarity	0.5795	NPC91958
Remote Similarity	0.5792	NPC201700
Remote Similarity	0.5789	NPC476454
Remote Similarity	0.5787	NPC469785
Remote Similarity	0.5777	NPC151939
Remote Similarity	0.5771	NPC62995
Remote Similarity	0.5765	NPC200214
Remote Similarity	0.5765	NPC232798
Remote Similarity	0.5765	NPC138842
Remote Similarity	0.5758	NPC469762
Remote Similarity	0.5756	NPC280297
Remote Similarity	0.5745	NPC150259
Remote Similarity	0.5744	NPC40070
Remote Similarity	0.5743	NPC160105
Remote Similarity	0.5743	NPC474561
Remote Similarity	0.5743	NPC49954
Remote Similarity	0.574	NPC476465
Remote Similarity	0.5737	NPC115611
Remote Similarity	0.5733	NPC54981
Remote Similarity	0.5728	NPC95783
Remote Similarity	0.5721	NPC472587
Remote Similarity	0.5721	NPC314919
Remote Similarity	0.5714	NPC216713
Remote Similarity	0.5714	NPC470823
Remote Similarity	0.57	NPC279918
Remote Similarity	0.5698	NPC182570
Remote Similarity	0.5698	NPC265605
Remote Similarity	0.5698	NPC48564
Remote Similarity	0.5696	NPC935
Remote Similarity	0.5696	NPC267078
Remote Similarity	0.5692	NPC187951
Remote Similarity	0.5685	NPC141926
Remote Similarity	0.5683	NPC282247
Remote Similarity	0.5681	NPC321708
Remote Similarity	0.5678	NPC469897
Remote Similarity	0.5678	NPC236711
Remote Similarity	0.5672	NPC282231
Remote Similarity	0.5672	NPC474357
Remote Similarity	0.5667	NPC329825
Remote Similarity	0.5657	NPC38736
Remote Similarity	0.5657	NPC34844
Remote Similarity	0.5654	NPC470323

Drug Structure

NPD5815 OpenBabel08211708292D 32 36 0 0 0 0 0 0 0 0999 V2000 10.4814 -2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9814 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4814 -2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4814 -0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 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 8.0033 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8123 -0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9814 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4814 -0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.5055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.4945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 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 7.0327 0.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 15 1 0 0 0 0 7 18 2 0 0 0 0 8 15 2 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 19 2 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 23 2 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 28 2 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 18 24 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 27 31 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000411
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24737629
ChEBI
CAS Number

Drug Properties

Molecular Weight	402.17
ALogP	0.2046
MLogP	3.44
XLogP	7.708
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	53.6
RO5 Violation	1