NPASS drugs

Drug Information

Drug ID:	NPD678
Drug Name:	F-2692
Molecular Formula:	C12H10F3N3O
Canonical SMILES:	O=c1cc(C)n(nc1N)c1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C12H10F3N3O/c1-7-5-10(19)11(16)17-18(7)9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H2,16,17)
Standard InCHIKey:	MRMGTEKECRMLOG-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD678

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	177
0.1-0.2	3072
0.2-0.3	11590
0.3-0.4	11675
0.4-0.5	3374
0.5-0.6	905
0.6-0.7	94
0.7-0.8	3
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	0.7176	NPC179605
Intermediate Similarity	0.7176	NPC279385
Intermediate Similarity	0.7121	NPC103292
Remote Similarity	0.697	NPC177684
Remote Similarity	0.697	NPC291962
Remote Similarity	0.6917	NPC112373
Remote Similarity	0.6917	NPC161956
Remote Similarity	0.6917	NPC258531
Remote Similarity	0.6899	NPC314141
Remote Similarity	0.6885	NPC326792
Remote Similarity	0.6875	NPC207554
Remote Similarity	0.6866	NPC257490
Remote Similarity	0.6831	NPC300299
Remote Similarity	0.6828	NPC2823
Remote Similarity	0.6815	NPC39818
Remote Similarity	0.6794	NPC288232
Remote Similarity	0.6715	NPC192533
Remote Similarity	0.6693	NPC20322
Remote Similarity	0.6691	NPC268534
Remote Similarity	0.6643	NPC209389
Remote Similarity	0.6641	NPC302790
Remote Similarity	0.6641	NPC164802
Remote Similarity	0.662	NPC53044
Remote Similarity	0.6596	NPC194562
Remote Similarity	0.6593	NPC226143
Remote Similarity	0.6577	NPC136002
Remote Similarity	0.6575	NPC83214
Remote Similarity	0.6567	NPC313449
Remote Similarity	0.6562	NPC172170
Remote Similarity	0.6558	NPC295021
Remote Similarity	0.6555	NPC78154
Remote Similarity	0.6555	NPC92689
Remote Similarity	0.6532	NPC75496
Remote Similarity	0.6522	NPC254698
Remote Similarity	0.6515	NPC296163
Remote Similarity	0.6503	NPC207428
Remote Similarity	0.6486	NPC471574
Remote Similarity	0.6479	NPC472245
Remote Similarity	0.6434	NPC434
Remote Similarity	0.6434	NPC79618
Remote Similarity	0.6429	NPC291610
Remote Similarity	0.6403	NPC328683
Remote Similarity	0.6403	NPC283130
Remote Similarity	0.6391	NPC57051
Remote Similarity	0.6391	NPC187036
Remote Similarity	0.6389	NPC476689
Remote Similarity	0.6389	NPC476687
Remote Similarity	0.6389	NPC476685
Remote Similarity	0.6383	NPC250476
Remote Similarity	0.6364	NPC314431
Remote Similarity	0.6333	NPC173991
Remote Similarity	0.6324	NPC192209
Remote Similarity	0.6294	NPC150863
Remote Similarity	0.6271	NPC229477
Remote Similarity	0.6267	NPC471164
Remote Similarity	0.625	NPC474430
Remote Similarity	0.625	NPC280807
Remote Similarity	0.6241	NPC275410
Remote Similarity	0.6222	NPC205652
Remote Similarity	0.6207	NPC231382
Remote Similarity	0.6204	NPC31651
Remote Similarity	0.6202	NPC275467
Remote Similarity	0.6194	NPC237649
Remote Similarity	0.6194	NPC300596
Remote Similarity	0.6179	NPC108800
Remote Similarity	0.6178	NPC117032
Remote Similarity	0.6167	NPC262295
Remote Similarity	0.6148	NPC191444
Remote Similarity	0.6139	NPC281094
Remote Similarity	0.6118	NPC238499
Remote Similarity	0.6116	NPC30445
Remote Similarity	0.6116	NPC111233
Remote Similarity	0.6111	NPC476950
Remote Similarity	0.6102	NPC15839
Remote Similarity	0.6102	NPC134825
Remote Similarity	0.6096	NPC316746
Remote Similarity	0.6093	NPC472243
Remote Similarity	0.6093	NPC130251
Remote Similarity	0.6084	NPC474926
Remote Similarity	0.6084	NPC470343
Remote Similarity	0.6084	NPC472244
Remote Similarity	0.6081	NPC316104
Remote Similarity	0.6081	NPC162417
Remote Similarity	0.6081	NPC184437
Remote Similarity	0.6078	NPC277157
Remote Similarity	0.6069	NPC313722
Remote Similarity	0.6068	NPC307456
Remote Similarity	0.6066	NPC176858
Remote Similarity	0.6065	NPC324445
Remote Similarity	0.6053	NPC301760
Remote Similarity	0.6049	NPC27904
Remote Similarity	0.6039	NPC130797
Remote Similarity	0.6038	NPC471132
Remote Similarity	0.6027	NPC187231
Remote Similarity	0.6027	NPC226662
Remote Similarity	0.6013	NPC472241
Remote Similarity	0.6	NPC325599
Remote Similarity	0.5988	NPC154478
Remote Similarity	0.5987	NPC47986
Remote Similarity	0.5985	NPC473498
Remote Similarity	0.5971	NPC148140
Remote Similarity	0.5963	NPC84317
Remote Similarity	0.5962	NPC259678
Remote Similarity	0.5962	NPC467188
Remote Similarity	0.5954	NPC38262
Remote Similarity	0.5946	NPC22079
Remote Similarity	0.594	NPC37584
Remote Similarity	0.5935	NPC470822
Remote Similarity	0.5931	NPC322433
Remote Similarity	0.5929	NPC81561
Remote Similarity	0.5926	NPC477887
Remote Similarity	0.5924	NPC478186
Remote Similarity	0.5921	NPC181527
Remote Similarity	0.5918	NPC473417
Remote Similarity	0.5897	NPC472242
Remote Similarity	0.5886	NPC105811
Remote Similarity	0.5878	NPC178681
Remote Similarity	0.5875	NPC70406
Remote Similarity	0.5873	NPC469330
Remote Similarity	0.587	NPC470550
Remote Similarity	0.5867	NPC253476
Remote Similarity	0.5864	NPC172937
Remote Similarity	0.5864	NPC94167
Remote Similarity	0.5859	NPC472788
Remote Similarity	0.5855	NPC287358
Remote Similarity	0.5843	NPC471130
Remote Similarity	0.5839	NPC251391
Remote Similarity	0.5839	NPC282398
Remote Similarity	0.5839	NPC40364
Remote Similarity	0.5833	NPC41174
Remote Similarity	0.5833	NPC471943
Remote Similarity	0.5833	NPC314186
Remote Similarity	0.5828	NPC316910
Remote Similarity	0.5828	NPC173295
Remote Similarity	0.5824	NPC475594
Remote Similarity	0.5818	NPC88970
Remote Similarity	0.5817	NPC469560
Remote Similarity	0.5817	NPC125746
Remote Similarity	0.5816	NPC228515
Remote Similarity	0.5813	NPC313889
Remote Similarity	0.5811	NPC9856
Remote Similarity	0.5804	NPC215519
Remote Similarity	0.58	NPC101165
Remote Similarity	0.5796	NPC242556
Remote Similarity	0.5789	NPC475607
Remote Similarity	0.5786	NPC100726
Remote Similarity	0.5782	NPC307437
Remote Similarity	0.5782	NPC58827
Remote Similarity	0.5782	NPC72473
Remote Similarity	0.578	NPC475685
Remote Similarity	0.5779	NPC315051
Remote Similarity	0.5775	NPC54102
Remote Similarity	0.5775	NPC162689
Remote Similarity	0.5769	NPC308197
Remote Similarity	0.5769	NPC478040
Remote Similarity	0.5769	NPC469537
Remote Similarity	0.5759	NPC470440
Remote Similarity	0.5759	NPC478039
Remote Similarity	0.5758	NPC68650
Remote Similarity	0.5756	NPC474081
Remote Similarity	0.575	NPC144691
Remote Similarity	0.5749	NPC115232
Remote Similarity	0.5748	NPC476483
Remote Similarity	0.5743	NPC101372
Remote Similarity	0.5742	NPC43477
Remote Similarity	0.5742	NPC316202
Remote Similarity	0.574	NPC65080
Remote Similarity	0.5736	NPC472258
Remote Similarity	0.5734	NPC316582
Remote Similarity	0.5732	NPC299594
Remote Similarity	0.5723	NPC293458
Remote Similarity	0.5714	NPC252794
Remote Similarity	0.5706	NPC209362
Remote Similarity	0.5704	NPC264580
Remote Similarity	0.5703	NPC108339
Remote Similarity	0.5698	NPC471743
Remote Similarity	0.5694	NPC475915
Remote Similarity	0.5692	NPC317642
Remote Similarity	0.569	NPC301874
Remote Similarity	0.5689	NPC138293
Remote Similarity	0.5689	NPC113056
Remote Similarity	0.5689	NPC478184
Remote Similarity	0.5687	NPC109787
Remote Similarity	0.5687	NPC242000
Remote Similarity	0.5686	NPC471123
Remote Similarity	0.5678	NPC12857
Remote Similarity	0.5676	NPC250361
Remote Similarity	0.5676	NPC478079
Remote Similarity	0.5676	NPC145754
Remote Similarity	0.5674	NPC147957
Remote Similarity	0.5671	NPC184476
Remote Similarity	0.5669	NPC314287
Remote Similarity	0.5667	NPC473587
Remote Similarity	0.5667	NPC314098
Remote Similarity	0.5659	NPC471319
Remote Similarity	0.5659	NPC471320
Remote Similarity	0.5652	NPC37548
Remote Similarity	0.5652	NPC473329
Remote Similarity	0.5652	NPC123906
Remote Similarity	0.5652	NPC13526

Drug Structure

NPD678 OpenBabel08201723412D 21 22 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -0.8660 -1.5000 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 -1.7321 0.0000 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 -2.5981 -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 1.7321 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005880
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	269.08
ALogP	0.7247
MLogP	2.01
XLogP	3.83
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	58.69
RO5 Violation	0