NPASS drugs

Drug Information

Drug ID:	NPD2319
Drug Name:	ZD-0947
Molecular Formula:	C17H13F3N2O
Canonical SMILES:	N#Cc1cccc(c1)[C@@H]1C=C(NC2=C1C(=O)CCC2)C(F)(F)F
Standard InCHI:	InChI=1S/C17H13F3N2O/c18-17(19,20)15-8-12(11-4-1-3-10(7-11)9-21)16-13(22-15)5-2-6-14(16)23/h1,3-4,7-8,12,22H,2,5-6H2/t12-/m0/s1
Standard InCHIKey:	RUVMMEREJMHLOS-LBPRGKRZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2319

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	159
0.1-0.2	1530
0.2-0.3	5425
0.3-0.4	14212
0.4-0.5	8558
0.5-0.6	912
0.6-0.7	93
0.7-0.8	1
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	0.7	NPC473498
Remote Similarity	0.697	NPC119326
Remote Similarity	0.696	NPC472164
Remote Similarity	0.6818	NPC192533
Remote Similarity	0.6769	NPC179605
Remote Similarity	0.6769	NPC279385
Remote Similarity	0.6718	NPC103292
Remote Similarity	0.6694	NPC275467
Remote Similarity	0.661	NPC472788
Remote Similarity	0.6587	NPC275410
Remote Similarity	0.6541	NPC268534
Remote Similarity	0.6504	NPC167336
Remote Similarity	0.6496	NPC246757
Remote Similarity	0.6496	NPC291070
Remote Similarity	0.6449	NPC179224
Remote Similarity	0.6441	NPC256452
Remote Similarity	0.6441	NPC260233
Remote Similarity	0.6435	NPC418308
Remote Similarity	0.641	NPC153885
Remote Similarity	0.64	NPC172170
Remote Similarity	0.6397	NPC472165
Remote Similarity	0.6364	NPC285716
Remote Similarity	0.6364	NPC17408
Remote Similarity	0.6356	NPC238219
Remote Similarity	0.6343	NPC257490
Remote Similarity	0.6333	NPC239185
Remote Similarity	0.6325	NPC133461
Remote Similarity	0.6316	NPC177684
Remote Similarity	0.6316	NPC291962
Remote Similarity	0.6303	NPC472880
Remote Similarity	0.6293	NPC298115
Remote Similarity	0.6281	NPC75724
Remote Similarity	0.6281	NPC49994
Remote Similarity	0.6281	NPC134882
Remote Similarity	0.6273	NPC139901
Remote Similarity	0.6273	NPC151405
Remote Similarity	0.6271	NPC1682
Remote Similarity	0.6271	NPC188844
Remote Similarity	0.6271	NPC155232
Remote Similarity	0.6269	NPC112373
Remote Similarity	0.6269	NPC258531
Remote Similarity	0.6269	NPC161956
Remote Similarity	0.6259	NPC209389
Remote Similarity	0.625	NPC219573
Remote Similarity	0.625	NPC185208
Remote Similarity	0.6239	NPC9796
Remote Similarity	0.6239	NPC67585
Remote Similarity	0.6239	NPC110420
Remote Similarity	0.6239	NPC173413
Remote Similarity	0.6239	NPC303967
Remote Similarity	0.6216	NPC95868
Remote Similarity	0.6216	NPC190567
Remote Similarity	0.6207	NPC267262
Remote Similarity	0.6207	NPC157778
Remote Similarity	0.6198	NPC265220
Remote Similarity	0.6194	NPC226143
Remote Similarity	0.6186	NPC284475
Remote Similarity	0.6182	NPC103488
Remote Similarity	0.6179	NPC109514
Remote Similarity	0.6179	NPC476993
Remote Similarity	0.6176	NPC39818
Remote Similarity	0.6174	NPC307
Remote Similarity	0.6174	NPC160339
Remote Similarity	0.6161	NPC12936
Remote Similarity	0.6161	NPC273033
Remote Similarity	0.6134	NPC323420
Remote Similarity	0.6126	NPC272260
Remote Similarity	0.6121	NPC43945
Remote Similarity	0.6102	NPC19256
Remote Similarity	0.6102	NPC277277
Remote Similarity	0.6099	NPC194562
Remote Similarity	0.6093	NPC2672
Remote Similarity	0.6091	NPC245966
Remote Similarity	0.6083	NPC289883
Remote Similarity	0.6075	NPC74458
Remote Similarity	0.6071	NPC71664
Remote Similarity	0.6071	NPC477703
Remote Similarity	0.6067	NPC313850
Remote Similarity	0.6061	NPC113099
Remote Similarity	0.6056	NPC126458
Remote Similarity	0.6053	NPC273758
Remote Similarity	0.6053	NPC215008
Remote Similarity	0.6036	NPC285470
Remote Similarity	0.6036	NPC2785
Remote Similarity	0.6036	NPC36342
Remote Similarity	0.6028	NPC313722
Remote Similarity	0.6019	NPC285679
Remote Similarity	0.6018	NPC145053
Remote Similarity	0.6015	NPC473573
Remote Similarity	0.6014	NPC254698
Remote Similarity	0.6014	NPC471164
Remote Similarity	0.6	NPC59677
Remote Similarity	0.6	NPC190945
Remote Similarity	0.6	NPC220698
Remote Similarity	0.5986	NPC472245
Remote Similarity	0.5984	NPC473418
Remote Similarity	0.5983	NPC69057
Remote Similarity	0.5982	NPC300205
Remote Similarity	0.5975	NPC293458
Remote Similarity	0.5952	NPC247976
Remote Similarity	0.5948	NPC123476
Remote Similarity	0.5946	NPC298023
Remote Similarity	0.5935	NPC472258
Remote Similarity	0.5932	NPC477693
Remote Similarity	0.5932	NPC477704
Remote Similarity	0.5929	NPC164086
Remote Similarity	0.592	NPC472879
Remote Similarity	0.5917	NPC125226
Remote Similarity	0.5906	NPC38262
Remote Similarity	0.5894	NPC136002
Remote Similarity	0.5887	NPC145052
Remote Similarity	0.5886	NPC123241
Remote Similarity	0.5882	NPC113307
Remote Similarity	0.5882	NPC325709
Remote Similarity	0.5878	NPC153007
Remote Similarity	0.5859	NPC67043
Remote Similarity	0.5856	NPC110264
Remote Similarity	0.5855	NPC119569
Remote Similarity	0.5846	NPC470252
Remote Similarity	0.5833	NPC95289
Remote Similarity	0.5833	NPC316746
Remote Similarity	0.5827	NPC472691
Remote Similarity	0.5827	NPC329556
Remote Similarity	0.5827	NPC475939
Remote Similarity	0.5827	NPC474866
Remote Similarity	0.5827	NPC471829
Remote Similarity	0.5822	NPC474473
Remote Similarity	0.582	NPC34243
Remote Similarity	0.5817	NPC246412
Remote Similarity	0.5816	NPC79698
Remote Similarity	0.5816	NPC472244
Remote Similarity	0.5816	NPC474926
Remote Similarity	0.5816	NPC470343
Remote Similarity	0.5814	NPC100767
Remote Similarity	0.5812	NPC252067
Remote Similarity	0.5806	NPC122493
Remote Similarity	0.5806	NPC324569
Remote Similarity	0.5806	NPC10781
Remote Similarity	0.5806	NPC293628
Remote Similarity	0.5804	NPC179726
Remote Similarity	0.5804	NPC150863
Remote Similarity	0.5798	NPC153308
Remote Similarity	0.5798	NPC262393
Remote Similarity	0.5793	NPC53044
Remote Similarity	0.5793	NPC40364
Remote Similarity	0.5789	NPC157055
Remote Similarity	0.5789	NPC473804
Remote Similarity	0.5785	NPC103346
Remote Similarity	0.5781	NPC329282
Remote Similarity	0.5775	NPC322433
Remote Similarity	0.5772	NPC329430
Remote Similarity	0.5772	NPC83214
Remote Similarity	0.5769	NPC470007
Remote Similarity	0.5764	NPC280807
Remote Similarity	0.5764	NPC314431
Remote Similarity	0.5763	NPC164526
Remote Similarity	0.576	NPC317280
Remote Similarity	0.576	NPC329387
Remote Similarity	0.5758	NPC319579
Remote Similarity	0.5752	NPC76455
Remote Similarity	0.5752	NPC137847
Remote Similarity	0.5741	NPC98880
Remote Similarity	0.5739	NPC73978
Remote Similarity	0.5738	NPC77273
Remote Similarity	0.5736	NPC134120
Remote Similarity	0.5727	NPC271437
Remote Similarity	0.5726	NPC12695
Remote Similarity	0.5723	NPC63370
Remote Similarity	0.5723	NPC36836
Remote Similarity	0.5714	NPC248117
Remote Similarity	0.5714	NPC139658
Remote Similarity	0.5714	NPC54647
Remote Similarity	0.5714	NPC476042
Remote Similarity	0.5714	NPC60408
Remote Similarity	0.5714	NPC17497
Remote Similarity	0.5714	NPC305602
Remote Similarity	0.5704	NPC474479
Remote Similarity	0.5704	NPC33742
Remote Similarity	0.5704	NPC246904
Remote Similarity	0.5703	NPC164859
Remote Similarity	0.5702	NPC191444
Remote Similarity	0.5696	NPC295021
Remote Similarity	0.5695	NPC471574
Remote Similarity	0.5695	NPC2823
Remote Similarity	0.5694	NPC472413
Remote Similarity	0.5692	NPC472699
Remote Similarity	0.5692	NPC472700
Remote Similarity	0.5692	NPC45033
Remote Similarity	0.5691	NPC71140
Remote Similarity	0.569	NPC230068
Remote Similarity	0.5687	NPC61013
Remote Similarity	0.5683	NPC27833
Remote Similarity	0.568	NPC103048
Remote Similarity	0.5679	NPC469741
Remote Similarity	0.5676	NPC208075
Remote Similarity	0.5676	NPC300299
Remote Similarity	0.5672	NPC474584
Remote Similarity	0.5672	NPC470253
Remote Similarity	0.5664	NPC329318
Remote Similarity	0.5658	NPC472241

Drug Structure

NPD2319 OpenBabel08211702172D 24 26 0 0 1 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 0.8660 2.5000 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 -3.4641 1.0000 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 0.0000 3.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -1.7321 1.0000 0.0000 C 0 0 1 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 -0.8660 2.5000 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 -0.8660 1.5000 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 -0.3660 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 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 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 21 3 0 0 0 0 12 11 1 1 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012456
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.10
ALogP	0.2959
MLogP	2.67
XLogP	3.822
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	52.89
RO5 Violation	0