NPASS drugs

Drug Information

Drug ID:	NPD1560
Drug Name:
Molecular Formula:	C15H13F3N2O2
Canonical SMILES:	N#C/C(=C(/Nc1ccc(c(c1)C)C(F)(F)F)O)/C(=O)C1CC1
Standard InCHI:	InChI=1S/C15H13F3N2O2/c1-8-6-10(4-5-12(8)15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,20,22H,2-3H2,1H3/b14-11+
Standard InCHIKey:	ZSXCPWOLUVDIOB-SDNWHVSQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1560

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	117
0.1-0.2	1916
0.2-0.3	9545
0.3-0.4	13546
0.4-0.5	4837
0.5-0.6	854
0.6-0.7	74
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	0.7029	NPC192533
Remote Similarity	0.6901	NPC472245
Remote Similarity	0.6899	NPC434
Remote Similarity	0.6861	NPC279385
Remote Similarity	0.6861	NPC179605
Remote Similarity	0.6812	NPC103292
Remote Similarity	0.6738	NPC472244
Remote Similarity	0.6738	NPC470343
Remote Similarity	0.6713	NPC150863
Remote Similarity	0.6667	NPC226143
Remote Similarity	0.6667	NPC314431
Remote Similarity	0.6667	NPC280807
Remote Similarity	0.6643	NPC268534
Remote Similarity	0.6641	NPC172170
Remote Similarity	0.6641	NPC79618
Remote Similarity	0.6597	NPC209389
Remote Similarity	0.6596	NPC254698
Remote Similarity	0.6552	NPC194562
Remote Similarity	0.6525	NPC39818
Remote Similarity	0.6513	NPC472241
Remote Similarity	0.6475	NPC30445
Remote Similarity	0.6471	NPC57051
Remote Similarity	0.6467	NPC287358
Remote Similarity	0.6429	NPC177684
Remote Similarity	0.6429	NPC291962
Remote Similarity	0.6423	NPC173991
Remote Similarity	0.64	NPC108800
Remote Similarity	0.6387	NPC472242
Remote Similarity	0.6383	NPC161956
Remote Similarity	0.6383	NPC112373
Remote Similarity	0.6383	NPC258531
Remote Similarity	0.6382	NPC472243
Remote Similarity	0.6371	NPC191444
Remote Similarity	0.6345	NPC322433
Remote Similarity	0.6338	NPC257490
Remote Similarity	0.6336	NPC474430
Remote Similarity	0.629	NPC176858
Remote Similarity	0.6276	NPC474926
Remote Similarity	0.6267	NPC253476
Remote Similarity	0.624	NPC78154
Remote Similarity	0.6231	NPC75496
Remote Similarity	0.621	NPC111233
Remote Similarity	0.6165	NPC38262
Remote Similarity	0.6154	NPC478040
Remote Similarity	0.6129	NPC471164
Remote Similarity	0.6115	NPC314186
Remote Similarity	0.6103	NPC302790
Remote Similarity	0.6081	NPC72473
Remote Similarity	0.6081	NPC58827
Remote Similarity	0.6081	NPC307437
Remote Similarity	0.6077	NPC472788
Remote Similarity	0.6067	NPC314098
Remote Similarity	0.6066	NPC134825
Remote Similarity	0.6065	NPC242933
Remote Similarity	0.6065	NPC130251
Remote Similarity	0.6065	NPC315051
Remote Similarity	0.6062	NPC237649
Remote Similarity	0.6062	NPC300596
Remote Similarity	0.6061	NPC36495
Remote Similarity	0.6059	NPC126676
Remote Similarity	0.6059	NPC469671
Remote Similarity	0.6053	NPC162417
Remote Similarity	0.6053	NPC316104
Remote Similarity	0.604	NPC328590
Remote Similarity	0.6038	NPC478039
Remote Similarity	0.6026	NPC53044
Remote Similarity	0.6026	NPC2823
Remote Similarity	0.6026	NPC301760
Remote Similarity	0.6013	NPC130797
Remote Similarity	0.6013	NPC173295
Remote Similarity	0.6	NPC262295
Remote Similarity	0.6	NPC187231
Remote Similarity	0.6	NPC477432
Remote Similarity	0.6	NPC475915
Remote Similarity	0.6	NPC314141
Remote Similarity	0.5971	NPC275410
Remote Similarity	0.5968	NPC229477
Remote Similarity	0.5957	NPC470550
Remote Similarity	0.5957	NPC205652
Remote Similarity	0.5941	NPC473484
Remote Similarity	0.594	NPC326792
Remote Similarity	0.5924	NPC316202
Remote Similarity	0.5924	NPC43477
Remote Similarity	0.5906	NPC119326
Remote Similarity	0.5903	NPC229353
Remote Similarity	0.5896	NPC291610
Remote Similarity	0.589	NPC314223
Remote Similarity	0.5872	NPC292265
Remote Similarity	0.5868	NPC193410
Remote Similarity	0.5865	NPC323726
Remote Similarity	0.5858	NPC292143
Remote Similarity	0.5858	NPC139506
Remote Similarity	0.5855	NPC316746
Remote Similarity	0.5848	NPC223595
Remote Similarity	0.5848	NPC224970
Remote Similarity	0.5848	NPC167724
Remote Similarity	0.5843	NPC184476
Remote Similarity	0.5839	NPC264589
Remote Similarity	0.5839	NPC470579
Remote Similarity	0.5833	NPC248117
Remote Similarity	0.5822	NPC150323
Remote Similarity	0.5817	NPC476685
Remote Similarity	0.5817	NPC476687
Remote Similarity	0.5817	NPC282398
Remote Similarity	0.5817	NPC476689
Remote Similarity	0.5817	NPC40364
Remote Similarity	0.5814	NPC472118
Remote Similarity	0.5813	NPC136002
Remote Similarity	0.5809	NPC275467
Remote Similarity	0.5804	NPC222982
Remote Similarity	0.58	NPC250476
Remote Similarity	0.5799	NPC293458
Remote Similarity	0.578	NPC6982
Remote Similarity	0.5772	NPC307456
Remote Similarity	0.5767	NPC477134
Remote Similarity	0.5767	NPC109787
Remote Similarity	0.5764	NPC313673
Remote Similarity	0.5762	NPC476950
Remote Similarity	0.5759	NPC207554
Remote Similarity	0.5759	NPC47986
Remote Similarity	0.5752	NPC231382
Remote Similarity	0.575	NPC469537
Remote Similarity	0.575	NPC314287
Remote Similarity	0.5742	NPC313352
Remote Similarity	0.5741	NPC146370
Remote Similarity	0.574	NPC309531
Remote Similarity	0.574	NPC472102
Remote Similarity	0.5736	NPC92689
Remote Similarity	0.5733	NPC205946
Remote Similarity	0.5732	NPC144691
Remote Similarity	0.5724	NPC101372
Remote Similarity	0.5723	NPC186284
Remote Similarity	0.5723	NPC22082
Remote Similarity	0.5723	NPC295021
Remote Similarity	0.5722	NPC49184
Remote Similarity	0.5714	NPC130931
Remote Similarity	0.5714	NPC123241
Remote Similarity	0.5714	NPC61013
Remote Similarity	0.5714	NPC311330
Remote Similarity	0.5714	NPC470822
Remote Similarity	0.5706	NPC469741
Remote Similarity	0.5706	NPC99043
Remote Similarity	0.5706	NPC99632
Remote Similarity	0.5706	NPC218594
Remote Similarity	0.5706	NPC282339
Remote Similarity	0.5705	NPC300299
Remote Similarity	0.5698	NPC214960
Remote Similarity	0.5698	NPC279527
Remote Similarity	0.5698	NPC470317
Remote Similarity	0.5697	NPC154602
Remote Similarity	0.5697	NPC475763
Remote Similarity	0.5696	NPC83214
Remote Similarity	0.569	NPC318183
Remote Similarity	0.5685	NPC228515
Remote Similarity	0.5683	NPC20322
Remote Similarity	0.5683	NPC37584
Remote Similarity	0.568	NPC15839
Remote Similarity	0.5669	NPC258046
Remote Similarity	0.5669	NPC471123
Remote Similarity	0.5667	NPC317758
Remote Similarity	0.5667	NPC226794
Remote Similarity	0.5663	NPC285381
Remote Similarity	0.5655	NPC63370
Remote Similarity	0.5655	NPC36836
Remote Similarity	0.5647	NPC68650
Remote Similarity	0.564	NPC115232
Remote Similarity	0.5639	NPC471319
Remote Similarity	0.5639	NPC471320
Remote Similarity	0.5636	NPC13526
Remote Similarity	0.5636	NPC473329
Remote Similarity	0.5636	NPC124005
Remote Similarity	0.5625	NPC470301
Remote Similarity	0.5625	NPC471574
Remote Similarity	0.5621	NPC222029
Remote Similarity	0.5621	NPC122235
Remote Similarity	0.562	NPC202613
Remote Similarity	0.562	NPC178681
Remote Similarity	0.5617	NPC190945
Remote Similarity	0.5616	NPC313449
Remote Similarity	0.5614	NPC472121
Remote Similarity	0.5614	NPC253667
Remote Similarity	0.5614	NPC214106
Remote Similarity	0.5614	NPC35510
Remote Similarity	0.5608	NPC316582
Remote Similarity	0.5606	NPC246757
Remote Similarity	0.5606	NPC291070
Remote Similarity	0.5606	NPC476483
Remote Similarity	0.56	NPC2982

Drug Structure

NPD1560 OpenBabel08211701082D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 3 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000742
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5487544
ChEBI
CAS Number

Drug Properties

Molecular Weight	310.09
ALogP	1.6223
MLogP	2.34
XLogP	4.32
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	73.12
RO5 Violation	0