NPASS drugs

Drug Information

Drug ID:	NPD4846
Drug Name:	Funapide
Molecular Formula:	C22H14F3NO5
Canonical SMILES:	O=C1N(Cc2ccc(o2)C(F)(F)F)c2c([C@@]31COc1c3cc3OCOc3c1)cccc2
Standard InCHI:	InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1
Standard InCHIKey:	NEBUOXBYNAHKFV-NRFANRHFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4846

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	421
0.1-0.2	1909
0.2-0.3	6385
0.3-0.4	6472
0.4-0.5	5312
0.5-0.6	8796
0.6-0.7	1516
0.7-0.8	79
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	0.7876	NPC118154
Intermediate Similarity	0.7876	NPC157983
Intermediate Similarity	0.7788	NPC195120
Intermediate Similarity	0.7722	NPC304837
Intermediate Similarity	0.7722	NPC476258
Intermediate Similarity	0.7709	NPC87560
Intermediate Similarity	0.7682	NPC207971
Intermediate Similarity	0.7657	NPC113455
Intermediate Similarity	0.7647	NPC268077
Intermediate Similarity	0.758	NPC5374
Intermediate Similarity	0.7577	NPC55470
Intermediate Similarity	0.7562	NPC120239
Intermediate Similarity	0.7553	NPC476220
Intermediate Similarity	0.7553	NPC160113
Intermediate Similarity	0.7534	NPC71124
Intermediate Similarity	0.7533	NPC268223
Intermediate Similarity	0.7521	NPC154922
Intermediate Similarity	0.7512	NPC254957
Intermediate Similarity	0.7477	NPC328700
Intermediate Similarity	0.7477	NPC202771
Intermediate Similarity	0.7477	NPC119818
Intermediate Similarity	0.7477	NPC2173
Intermediate Similarity	0.7457	NPC99724
Intermediate Similarity	0.7425	NPC148124
Intermediate Similarity	0.7403	NPC134702
Intermediate Similarity	0.7395	NPC476429
Intermediate Similarity	0.739	NPC120513
Intermediate Similarity	0.7388	NPC1608
Intermediate Similarity	0.7387	NPC314100
Intermediate Similarity	0.7387	NPC72788
Intermediate Similarity	0.7387	NPC226652
Intermediate Similarity	0.7387	NPC120671
Intermediate Similarity	0.7348	NPC148391
Intermediate Similarity	0.7331	NPC26928
Intermediate Similarity	0.7308	NPC118189
Intermediate Similarity	0.73	NPC248903
Intermediate Similarity	0.7297	NPC14622
Intermediate Similarity	0.7297	NPC124302
Intermediate Similarity	0.7297	NPC70290
Intermediate Similarity	0.7297	NPC215098
Intermediate Similarity	0.7297	NPC46744
Intermediate Similarity	0.7297	NPC73020
Intermediate Similarity	0.7269	NPC308943
Intermediate Similarity	0.7257	NPC476436
Intermediate Similarity	0.7234	NPC76478
Intermediate Similarity	0.7229	NPC114468
Intermediate Similarity	0.7227	NPC63152
Intermediate Similarity	0.7227	NPC13249
Intermediate Similarity	0.7217	NPC220241
Intermediate Similarity	0.7217	NPC295479
Intermediate Similarity	0.7203	NPC251071
Intermediate Similarity	0.7198	NPC2905
Intermediate Similarity	0.7179	NPC182853
Intermediate Similarity	0.7156	NPC83511
Intermediate Similarity	0.7149	NPC173250
Intermediate Similarity	0.7143	NPC168922
Intermediate Similarity	0.7126	NPC208364
Intermediate Similarity	0.712	NPC203373
Intermediate Similarity	0.7112	NPC116178
Intermediate Similarity	0.7089	NPC7560
Intermediate Similarity	0.7087	NPC100573
Intermediate Similarity	0.7087	NPC207873
Intermediate Similarity	0.7083	NPC5167
Intermediate Similarity	0.7082	NPC321166
Intermediate Similarity	0.7082	NPC217903
Intermediate Similarity	0.7061	NPC41216
Intermediate Similarity	0.7059	NPC141440
Intermediate Similarity	0.7054	NPC315914
Intermediate Similarity	0.7045	NPC119134
Intermediate Similarity	0.7043	NPC198160
Intermediate Similarity	0.704	NPC477396
Intermediate Similarity	0.7037	NPC308267
Intermediate Similarity	0.7027	NPC1820
Intermediate Similarity	0.7018	NPC475747
Intermediate Similarity	0.7018	NPC286135
Intermediate Similarity	0.7005	NPC85613
Intermediate Similarity	0.7	NPC80472
Intermediate Similarity	0.7	NPC116007
Intermediate Similarity	0.7	NPC231924
Remote Similarity	0.6982	NPC208890
Remote Similarity	0.6978	NPC477258
Remote Similarity	0.6978	NPC470646
Remote Similarity	0.6971	NPC285254
Remote Similarity	0.697	NPC222561
Remote Similarity	0.6966	NPC10732
Remote Similarity	0.6962	NPC470042
Remote Similarity	0.696	NPC477393
Remote Similarity	0.696	NPC124313
Remote Similarity	0.6949	NPC234772
Remote Similarity	0.6947	NPC101312
Remote Similarity	0.6947	NPC475713
Remote Similarity	0.6947	NPC474432
Remote Similarity	0.6944	NPC67978
Remote Similarity	0.6944	NPC303581
Remote Similarity	0.6937	NPC169387
Remote Similarity	0.6937	NPC477259
Remote Similarity	0.6936	NPC30749
Remote Similarity	0.693	NPC187923
Remote Similarity	0.6916	NPC234933
Remote Similarity	0.6916	NPC112937
Remote Similarity	0.6916	NPC23080
Remote Similarity	0.6916	NPC193906
Remote Similarity	0.6914	NPC318068
Remote Similarity	0.6913	NPC235698
Remote Similarity	0.6911	NPC209981
Remote Similarity	0.6911	NPC253675
Remote Similarity	0.6904	NPC476069
Remote Similarity	0.6894	NPC470482
Remote Similarity	0.6894	NPC470481
Remote Similarity	0.6892	NPC18306
Remote Similarity	0.6889	NPC471825
Remote Similarity	0.6883	NPC169605
Remote Similarity	0.6881	NPC287152
Remote Similarity	0.688	NPC84164
Remote Similarity	0.688	NPC207283
Remote Similarity	0.6875	NPC329830
Remote Similarity	0.6872	NPC5674
Remote Similarity	0.687	NPC316292
Remote Similarity	0.6867	NPC90185
Remote Similarity	0.6861	NPC471650
Remote Similarity	0.686	NPC129897
Remote Similarity	0.686	NPC122886
Remote Similarity	0.6857	NPC217176
Remote Similarity	0.6856	NPC474427
Remote Similarity	0.6852	NPC86469
Remote Similarity	0.6851	NPC82541
Remote Similarity	0.6849	NPC195636
Remote Similarity	0.6849	NPC475964
Remote Similarity	0.6846	NPC230683
Remote Similarity	0.6844	NPC470847
Remote Similarity	0.6844	NPC226708
Remote Similarity	0.6842	NPC34770
Remote Similarity	0.6833	NPC318525
Remote Similarity	0.6833	NPC10653
Remote Similarity	0.683	NPC45389
Remote Similarity	0.6824	NPC183537
Remote Similarity	0.6824	NPC258128
Remote Similarity	0.6824	NPC212123
Remote Similarity	0.6822	NPC305542
Remote Similarity	0.682	NPC77777
Remote Similarity	0.6815	NPC291173
Remote Similarity	0.6814	NPC302001
Remote Similarity	0.6807	NPC38964
Remote Similarity	0.6806	NPC110257
Remote Similarity	0.6805	NPC46259
Remote Similarity	0.6802	NPC185031
Remote Similarity	0.6787	NPC27887
Remote Similarity	0.6787	NPC66804
Remote Similarity	0.6787	NPC236327
Remote Similarity	0.6787	NPC290304
Remote Similarity	0.6773	NPC283810
Remote Similarity	0.677	NPC114039
Remote Similarity	0.677	NPC206109
Remote Similarity	0.6769	NPC83019
Remote Similarity	0.6765	NPC290227
Remote Similarity	0.6765	NPC298449
Remote Similarity	0.6751	NPC159815
Remote Similarity	0.675	NPC82056
Remote Similarity	0.6746	NPC166712
Remote Similarity	0.6742	NPC121400
Remote Similarity	0.6742	NPC72455
Remote Similarity	0.674	NPC94499
Remote Similarity	0.6739	NPC207239
Remote Similarity	0.6738	NPC38961
Remote Similarity	0.6736	NPC240684
Remote Similarity	0.6735	NPC473458
Remote Similarity	0.6726	NPC102760
Remote Similarity	0.6725	NPC204580
Remote Similarity	0.6725	NPC24228
Remote Similarity	0.6724	NPC15987
Remote Similarity	0.672	NPC182907
Remote Similarity	0.672	NPC189903
Remote Similarity	0.6712	NPC167479
Remote Similarity	0.6709	NPC186569
Remote Similarity	0.6709	NPC61731
Remote Similarity	0.6708	NPC313327
Remote Similarity	0.6708	NPC470846
Remote Similarity	0.6705	NPC191489
Remote Similarity	0.6696	NPC473716
Remote Similarity	0.6696	NPC100863
Remote Similarity	0.6696	NPC475597
Remote Similarity	0.6695	NPC475133
Remote Similarity	0.6695	NPC168250
Remote Similarity	0.6693	NPC77878
Remote Similarity	0.6693	NPC166722
Remote Similarity	0.6682	NPC478199
Remote Similarity	0.6682	NPC211309
Remote Similarity	0.6682	NPC41853
Remote Similarity	0.6682	NPC329992
Remote Similarity	0.6681	NPC125924
Remote Similarity	0.6681	NPC33256
Remote Similarity	0.6681	NPC162653
Remote Similarity	0.668	NPC475442
Remote Similarity	0.668	NPC475565
Remote Similarity	0.668	NPC469722
Remote Similarity	0.668	NPC108342
Remote Similarity	0.668	NPC475349
Remote Similarity	0.668	NPC475292
Remote Similarity	0.6667	NPC88923
Remote Similarity	0.6667	NPC244371

Drug Structure

NPD4846 OpenBabel08211706322D 31 36 0 0 1 0 0 0 0 0999 V2000 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8099 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 -0.6876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -1.4966 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 0.4114 0.0000 F 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 -1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 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 15 2 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 19 2 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 10 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	429.08
ALogP	-0.4942
MLogP	2.89
XLogP	4.393
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	61.14
RO5 Violation	0