NPASS drugs

Drug Information

Drug ID:	NPD3828
Drug Name:	Finafloxacin; BAY-35-3377
Molecular Formula:	C20H19FN4O4
Canonical SMILES:	N#Cc1c(N2C[C@H]3[C@H](C2)NCCO3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
Standard InCHI:	InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1
Standard InCHIKey:	FYMHQCNFKNMJAV-HOTGVXAUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3828

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	208
0.1-0.2	1152
0.2-0.3	5477
0.3-0.4	14125
0.4-0.5	7819
0.5-0.6	1853
0.6-0.7	246
0.7-0.8	8
0.8-0.85	1
0.85-0.9	1
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
High Similarity	0.8636	NPC292265
Intermediate Similarity	0.8075	NPC316141
Intermediate Similarity	0.7826	NPC318183
Intermediate Similarity	0.7463	NPC330683
Intermediate Similarity	0.7463	NPC329567
Intermediate Similarity	0.7172	NPC14994
Intermediate Similarity	0.7107	NPC97584
Intermediate Similarity	0.7056	NPC159963
Intermediate Similarity	0.7037	NPC293458
Intermediate Similarity	0.7031	NPC472118
Remote Similarity	0.6939	NPC186669
Remote Similarity	0.6931	NPC36495
Remote Similarity	0.6904	NPC99043
Remote Similarity	0.6904	NPC218594
Remote Similarity	0.6882	NPC314223
Remote Similarity	0.6878	NPC61013
Remote Similarity	0.6878	NPC123241
Remote Similarity	0.6816	NPC52262
Remote Similarity	0.6814	NPC25401
Remote Similarity	0.6806	NPC248117
Remote Similarity	0.6804	NPC223595
Remote Similarity	0.6804	NPC224970
Remote Similarity	0.6804	NPC167724
Remote Similarity	0.6802	NPC264482
Remote Similarity	0.6802	NPC203202
Remote Similarity	0.68	NPC470317
Remote Similarity	0.6754	NPC193410
Remote Similarity	0.6734	NPC6974
Remote Similarity	0.6683	NPC313293
Remote Similarity	0.6667	NPC214960
Remote Similarity	0.6667	NPC472115
Remote Similarity	0.6667	NPC279527
Remote Similarity	0.6667	NPC472114
Remote Similarity	0.665	NPC475094
Remote Similarity	0.6632	NPC474058
Remote Similarity	0.6616	NPC177261
Remote Similarity	0.6604	NPC232600
Remote Similarity	0.6603	NPC303214
Remote Similarity	0.6601	NPC471742
Remote Similarity	0.6598	NPC282339
Remote Similarity	0.6598	NPC99632
Remote Similarity	0.6585	NPC473815
Remote Similarity	0.6583	NPC329338
Remote Similarity	0.6583	NPC469726
Remote Similarity	0.6571	NPC90967
Remote Similarity	0.657	NPC203628
Remote Similarity	0.6564	NPC113056
Remote Similarity	0.6564	NPC138293
Remote Similarity	0.6555	NPC202812
Remote Similarity	0.6552	NPC151171
Remote Similarity	0.654	NPC138615
Remote Similarity	0.654	NPC218733
Remote Similarity	0.654	NPC265642
Remote Similarity	0.654	NPC132874
Remote Similarity	0.6528	NPC478075
Remote Similarity	0.6522	NPC5630
Remote Similarity	0.6513	NPC472117
Remote Similarity	0.6504	NPC115588
Remote Similarity	0.6498	NPC285192
Remote Similarity	0.6495	NPC1464
Remote Similarity	0.6486	NPC471164
Remote Similarity	0.6486	NPC43477
Remote Similarity	0.6486	NPC471197
Remote Similarity	0.6476	NPC34717
Remote Similarity	0.6473	NPC316405
Remote Similarity	0.6468	NPC476441
Remote Similarity	0.6462	NPC472102
Remote Similarity	0.6462	NPC309531
Remote Similarity	0.6457	NPC471198
Remote Similarity	0.645	NPC476425
Remote Similarity	0.6418	NPC470548
Remote Similarity	0.6406	NPC195787
Remote Similarity	0.6406	NPC246140
Remote Similarity	0.6404	NPC182057
Remote Similarity	0.6404	NPC147298
Remote Similarity	0.6404	NPC131450
Remote Similarity	0.6398	NPC221687
Remote Similarity	0.639	NPC477159
Remote Similarity	0.6378	NPC225319
Remote Similarity	0.6368	NPC97100
Remote Similarity	0.6368	NPC473375
Remote Similarity	0.6364	NPC473298
Remote Similarity	0.6359	NPC329833
Remote Similarity	0.6359	NPC87714
Remote Similarity	0.6355	NPC14849
Remote Similarity	0.6346	NPC181928
Remote Similarity	0.6345	NPC472121
Remote Similarity	0.6345	NPC176983
Remote Similarity	0.6337	NPC328611
Remote Similarity	0.6332	NPC182131
Remote Similarity	0.633	NPC225400
Remote Similarity	0.6316	NPC284706
Remote Similarity	0.6313	NPC189116
Remote Similarity	0.6311	NPC77777
Remote Similarity	0.6305	NPC475607
Remote Similarity	0.6301	NPC471155
Remote Similarity	0.6301	NPC472538
Remote Similarity	0.6301	NPC470786
Remote Similarity	0.6298	NPC194562
Remote Similarity	0.6296	NPC469732
Remote Similarity	0.6293	NPC475685
Remote Similarity	0.6291	NPC472540
Remote Similarity	0.6291	NPC470787
Remote Similarity	0.6291	NPC472539
Remote Similarity	0.6289	NPC478076
Remote Similarity	0.6288	NPC122886
Remote Similarity	0.6288	NPC19175
Remote Similarity	0.6287	NPC139085
Remote Similarity	0.6287	NPC214626
Remote Similarity	0.6287	NPC251212
Remote Similarity	0.6287	NPC285622
Remote Similarity	0.6281	NPC52059
Remote Similarity	0.6281	NPC470069
Remote Similarity	0.6276	NPC153694
Remote Similarity	0.6276	NPC211525
Remote Similarity	0.6276	NPC113946
Remote Similarity	0.6275	NPC474081
Remote Similarity	0.6273	NPC270241
Remote Similarity	0.6269	NPC154602
Remote Similarity	0.6263	NPC85651
Remote Similarity	0.6262	NPC472542
Remote Similarity	0.6262	NPC476428
Remote Similarity	0.6262	NPC472541
Remote Similarity	0.6256	NPC22476
Remote Similarity	0.6256	NPC475594
Remote Similarity	0.625	NPC253476
Remote Similarity	0.6244	NPC19692
Remote Similarity	0.6244	NPC220151
Remote Similarity	0.6244	NPC475761
Remote Similarity	0.6244	NPC474041
Remote Similarity	0.6231	NPC313757
Remote Similarity	0.6221	NPC471512
Remote Similarity	0.6219	NPC470971
Remote Similarity	0.6215	NPC472116
Remote Similarity	0.6212	NPC27904
Remote Similarity	0.6211	NPC314186
Remote Similarity	0.6207	NPC96901
Remote Similarity	0.6207	NPC298851
Remote Similarity	0.6207	NPC210415
Remote Similarity	0.6207	NPC276993
Remote Similarity	0.6207	NPC21752
Remote Similarity	0.6207	NPC293255
Remote Similarity	0.6207	NPC181138
Remote Similarity	0.6204	NPC107828
Remote Similarity	0.6204	NPC90358
Remote Similarity	0.6203	NPC319645
Remote Similarity	0.62	NPC472106
Remote Similarity	0.6195	NPC15384
Remote Similarity	0.6195	NPC476326
Remote Similarity	0.6195	NPC244425
Remote Similarity	0.6195	NPC195636
Remote Similarity	0.619	NPC472241
Remote Similarity	0.6186	NPC291173
Remote Similarity	0.6181	NPC472120
Remote Similarity	0.6181	NPC472101
Remote Similarity	0.6181	NPC286871
Remote Similarity	0.6178	NPC472242
Remote Similarity	0.6176	NPC248862
Remote Similarity	0.6172	NPC49184
Remote Similarity	0.6167	NPC248601
Remote Similarity	0.6162	NPC310403
Remote Similarity	0.6162	NPC148468
Remote Similarity	0.6162	NPC263709
Remote Similarity	0.6162	NPC63210
Remote Similarity	0.6162	NPC243673
Remote Similarity	0.6162	NPC97380
Remote Similarity	0.6161	NPC175474
Remote Similarity	0.6154	NPC285381
Remote Similarity	0.615	NPC281104
Remote Similarity	0.6147	NPC136573
Remote Similarity	0.6147	NPC176371
Remote Similarity	0.6146	NPC471743
Remote Similarity	0.6146	NPC264589
Remote Similarity	0.6146	NPC478039
Remote Similarity	0.6143	NPC269449
Remote Similarity	0.6142	NPC29285
Remote Similarity	0.614	NPC245916
Remote Similarity	0.6133	NPC472291
Remote Similarity	0.6132	NPC22689
Remote Similarity	0.6132	NPC105055
Remote Similarity	0.6129	NPC106118
Remote Similarity	0.6125	NPC469722
Remote Similarity	0.6117	NPC260075
Remote Similarity	0.6114	NPC476069
Remote Similarity	0.6106	NPC189661
Remote Similarity	0.6103	NPC243756
Remote Similarity	0.6101	NPC249150
Remote Similarity	0.6101	NPC81654
Remote Similarity	0.6101	NPC195461
Remote Similarity	0.6101	NPC79129
Remote Similarity	0.6101	NPC49196
Remote Similarity	0.6101	NPC313985
Remote Similarity	0.61	NPC476231
Remote Similarity	0.6099	NPC72473
Remote Similarity	0.6099	NPC307437
Remote Similarity	0.6099	NPC58827
Remote Similarity	0.6098	NPC475097
Remote Similarity	0.6093	NPC198205
Remote Similarity	0.6093	NPC21483
Remote Similarity	0.6089	NPC127996

Drug Structure

NPD3828 OpenBabel08211704332D 31 35 0 0 1 0 0 0 0 0999 V2000 -1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -0.0000 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 -3.5878 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.9230 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 -0.0000 -1.7321 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 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -2.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5388 -1.2321 0.0000 C 0 0 1 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 -2.0000 -1.7321 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 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 -2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 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 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 -3.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 29 1 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 22 3 0 0 0 0 7 13 2 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 8 1 6 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 9 1 1 0 0 0 16 29 1 0 0 0 0 17 25 1 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 23 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015415; DIB003869
DrugBank	DB09047
ChEMBL	CHEMBL1908370
IUPHAR/BPS
PharmaGKB
KEGG Drug	D10575
PubChem CID
ChEBI	85176
CAS Number	209342-40-5

Drug Properties

Molecular Weight	398.14
ALogP	-1.4669
MLogP	2.67
XLogP	1.01
HDA	8
HBD	2
Rotatable Bonds	5
TPSA	105.9
RO5 Violation	0