NPASS drugs

Drug Information

Drug ID:	NPD3468
Drug Name:	Sparfloxacin
Molecular Formula:	C19H22F2N4O3
Canonical SMILES:	C[C@@H]1N[C@H](C)CN(C1)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
Standard InCHI:	InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+
Standard InCHIKey:	DZZWHBIBMUVIIW-DTORHVGOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3468

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	180
0.1-0.2	1325
0.2-0.3	7522
0.3-0.4	14692
0.4-0.5	5588
0.5-0.6	1403
0.6-0.7	171
0.7-0.8	6
0.8-0.85	1
0.85-0.9	1
0.9-0.95	1
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	0.949	NPC292265
High Similarity	0.8773	NPC318183
Intermediate Similarity	0.848	NPC316141
Intermediate Similarity	0.7409	NPC329567
Intermediate Similarity	0.7409	NPC330683
Intermediate Similarity	0.7225	NPC36495
Intermediate Similarity	0.7065	NPC470317
Intermediate Similarity	0.7045	NPC293458
Intermediate Similarity	0.7039	NPC472118
Remote Similarity	0.6889	NPC223595
Remote Similarity	0.6889	NPC224970
Remote Similarity	0.6889	NPC167724
Remote Similarity	0.6875	NPC61013
Remote Similarity	0.6875	NPC123241
Remote Similarity	0.6842	NPC313293
Remote Similarity	0.6836	NPC193410
Remote Similarity	0.6798	NPC248117
Remote Similarity	0.6788	NPC202812
Remote Similarity	0.6788	NPC253476
Remote Similarity	0.6755	NPC97584
Remote Similarity	0.6746	NPC471164
Remote Similarity	0.672	NPC99043
Remote Similarity	0.672	NPC218594
Remote Similarity	0.6707	NPC314098
Remote Similarity	0.6706	NPC472241
Remote Similarity	0.6704	NPC27904
Remote Similarity	0.6667	NPC14849
Remote Similarity	0.6647	NPC43477
Remote Similarity	0.6646	NPC194562
Remote Similarity	0.663	NPC113056
Remote Similarity	0.663	NPC138293
Remote Similarity	0.6605	NPC472244
Remote Similarity	0.6605	NPC470343
Remote Similarity	0.6604	NPC279385
Remote Similarity	0.6604	NPC179605
Remote Similarity	0.659	NPC472242
Remote Similarity	0.6588	NPC472243
Remote Similarity	0.6588	NPC242933
Remote Similarity	0.6579	NPC471742
Remote Similarity	0.6562	NPC103292
Remote Similarity	0.6559	NPC469726
Remote Similarity	0.6559	NPC328611
Remote Similarity	0.6559	NPC329338
Remote Similarity	0.6557	NPC279527
Remote Similarity	0.6557	NPC214960
Remote Similarity	0.6543	NPC131450
Remote Similarity	0.6543	NPC147298
Remote Similarity	0.6543	NPC182057
Remote Similarity	0.6541	NPC291962
Remote Similarity	0.6541	NPC177684
Remote Similarity	0.6538	NPC189116
Remote Similarity	0.6534	NPC144691
Remote Similarity	0.6524	NPC72473
Remote Similarity	0.6524	NPC307437
Remote Similarity	0.6524	NPC58827
Remote Similarity	0.6524	NPC471743
Remote Similarity	0.6524	NPC264482
Remote Similarity	0.6524	NPC203202
Remote Similarity	0.6519	NPC474058
Remote Similarity	0.65	NPC112373
Remote Similarity	0.65	NPC161956
Remote Similarity	0.65	NPC258531
Remote Similarity	0.6495	NPC5630
Remote Similarity	0.6489	NPC186669
Remote Similarity	0.6484	NPC99632
Remote Similarity	0.6484	NPC282339
Remote Similarity	0.6477	NPC14994
Remote Similarity	0.6462	NPC203628
Remote Similarity	0.646	NPC257490
Remote Similarity	0.6458	NPC52262
Remote Similarity	0.6457	NPC478039
Remote Similarity	0.6455	NPC6974
Remote Similarity	0.6448	NPC204867
Remote Similarity	0.6446	NPC472245
Remote Similarity	0.644	NPC159963
Remote Similarity	0.6414	NPC303214
Remote Similarity	0.6407	NPC316746
Remote Similarity	0.6406	NPC285923
Remote Similarity	0.6404	NPC314223
Remote Similarity	0.6404	NPC154602
Remote Similarity	0.6393	NPC472117
Remote Similarity	0.6391	NPC316104
Remote Similarity	0.6391	NPC162417
Remote Similarity	0.6383	NPC248862
Remote Similarity	0.6378	NPC472115
Remote Similarity	0.6378	NPC472114
Remote Similarity	0.6353	NPC173295
Remote Similarity	0.635	NPC132874
Remote Similarity	0.635	NPC138615
Remote Similarity	0.635	NPC218733
Remote Similarity	0.635	NPC265642
Remote Similarity	0.6347	NPC314431
Remote Similarity	0.6343	NPC314186
Remote Similarity	0.6339	NPC309531
Remote Similarity	0.6339	NPC472102
Remote Similarity	0.6319	NPC39818
Remote Similarity	0.6319	NPC268534
Remote Similarity	0.6308	NPC473815
Remote Similarity	0.6296	NPC470548
Remote Similarity	0.6292	NPC300596
Remote Similarity	0.6292	NPC237649
Remote Similarity	0.629	NPC182131
Remote Similarity	0.6287	NPC150863
Remote Similarity	0.6284	NPC154478
Remote Similarity	0.6278	NPC285381
Remote Similarity	0.6276	NPC316405
Remote Similarity	0.6264	NPC84317
Remote Similarity	0.6263	NPC476441
Remote Similarity	0.6263	NPC475607
Remote Similarity	0.6257	NPC470971
Remote Similarity	0.6256	NPC232600
Remote Similarity	0.625	NPC115588
Remote Similarity	0.625	NPC280807
Remote Similarity	0.6243	NPC478076
Remote Similarity	0.6237	NPC471130
Remote Similarity	0.6235	NPC226143
Remote Similarity	0.623	NPC474081
Remote Similarity	0.6216	NPC472121
Remote Similarity	0.6214	NPC225400
Remote Similarity	0.6212	NPC25401
Remote Similarity	0.6211	NPC475594
Remote Similarity	0.62	NPC19692
Remote Similarity	0.62	NPC220151
Remote Similarity	0.6184	NPC478075
Remote Similarity	0.6184	NPC472538
Remote Similarity	0.6184	NPC470786
Remote Similarity	0.6184	NPC471155
Remote Similarity	0.6171	NPC2823
Remote Similarity	0.6171	NPC316202
Remote Similarity	0.6169	NPC470787
Remote Similarity	0.6169	NPC472540
Remote Similarity	0.6169	NPC472539
Remote Similarity	0.6168	NPC322433
Remote Similarity	0.6162	NPC225319
Remote Similarity	0.6161	NPC151171
Remote Similarity	0.6158	NPC106118
Remote Similarity	0.6158	NPC136002
Remote Similarity	0.6158	NPC130797
Remote Similarity	0.6154	NPC270241
Remote Similarity	0.6154	NPC285192
Remote Similarity	0.6149	NPC315224
Remote Similarity	0.6149	NPC319645
Remote Similarity	0.6139	NPC472541
Remote Similarity	0.6139	NPC472542
Remote Similarity	0.6131	NPC22476
Remote Similarity	0.6129	NPC88970
Remote Similarity	0.6114	NPC474041
Remote Similarity	0.6114	NPC475094
Remote Similarity	0.6114	NPC475761
Remote Similarity	0.6111	NPC175474
Remote Similarity	0.6098	NPC471944
Remote Similarity	0.6098	NPC150323
Remote Similarity	0.6098	NPC469732
Remote Similarity	0.6095	NPC209389
Remote Similarity	0.6082	NPC298320
Remote Similarity	0.6077	NPC473329
Remote Similarity	0.6073	NPC177261
Remote Similarity	0.6073	NPC476425
Remote Similarity	0.6068	NPC1464
Remote Similarity	0.6064	NPC52059
Remote Similarity	0.6064	NPC470069
Remote Similarity	0.6059	NPC90967
Remote Similarity	0.6059	NPC477432
Remote Similarity	0.6054	NPC153694
Remote Similarity	0.6054	NPC113946
Remote Similarity	0.6054	NPC211525
Remote Similarity	0.6044	NPC243756
Remote Similarity	0.6043	NPC476231
Remote Similarity	0.6043	NPC176983
Remote Similarity	0.6023	NPC130251
Remote Similarity	0.6012	NPC205946
Remote Similarity	0.6011	NPC314287
Remote Similarity	0.6011	NPC117032
Remote Similarity	0.601	NPC87714
Remote Similarity	0.601	NPC472116
Remote Similarity	0.6009	NPC471741
Remote Similarity	0.6	NPC287358
Remote Similarity	0.6	NPC264589
Remote Similarity	0.6	NPC130931
Remote Similarity	0.6	NPC475685
Remote Similarity	0.5989	NPC241392
Remote Similarity	0.5989	NPC13526
Remote Similarity	0.5989	NPC471574
Remote Similarity	0.5977	NPC300299
Remote Similarity	0.5969	NPC476428
Remote Similarity	0.5961	NPC34717
Remote Similarity	0.5957	NPC35510
Remote Similarity	0.5957	NPC472120
Remote Similarity	0.5957	NPC469741
Remote Similarity	0.5957	NPC472101
Remote Similarity	0.5957	NPC253667
Remote Similarity	0.5952	NPC192533
Remote Similarity	0.5951	NPC52557
Remote Similarity	0.595	NPC102338
Remote Similarity	0.595	NPC63199
Remote Similarity	0.595	NPC196251
Remote Similarity	0.595	NPC111602
Remote Similarity	0.5949	NPC67659
Remote Similarity	0.5949	NPC219336
Remote Similarity	0.5946	NPC473297

Drug Structure

NPD3468 OpenBabel08211703112D 32 35 0 0 1 0 0 0 0 0999 V2000 -6.0622 -0.5000 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 -0.5000 1.8660 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 -4.3301 -0.5000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 2 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 -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 -2.5981 -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 -2.0000 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 0.0000 -2.0000 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 -3.4641 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 0.0000 -3.0000 0.0000 O 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 25 1 0 0 0 0 8 1 1 6 0 0 0 8 23 1 0 0 0 0 9 2 1 6 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 18 26 2 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000161
DrugBank	DB01208
ChEMBL	CHEMBL850
IUPHAR/BPS
PharmaGKB	PA451472
KEGG Drug	D00590
PubChem CID	60464
ChEBI	9212
CAS Number	110871-86-8

Drug Properties

Molecular Weight	392.17
ALogP	-1.5383
MLogP	2.56
XLogP	1.837
HDA	7
HBD	3
Rotatable Bonds	9
TPSA	98.9
RO5 Violation	0