NPASS drugs

Drug Information

Drug ID:	NPD4330
Drug Name:	Temafloxacin
Molecular Formula:	C21H18F3N3O3
Canonical SMILES:	CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F
Standard InCHI:	InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)
Standard InCHIKey:	QKDHBVNJCZBTMR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4330

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	212
0.1-0.2	1346
0.2-0.3	6560
0.3-0.4	11285
0.4-0.5	8927
0.5-0.6	2069
0.6-0.7	453
0.7-0.8	35
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	1

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	0.9625	NPC318183
High Similarity	0.9383	NPC292265
Intermediate Similarity	0.8202	NPC316141
Intermediate Similarity	0.779	NPC470317
Intermediate Similarity	0.7586	NPC36495
Intermediate Similarity	0.754	NPC313293
Intermediate Similarity	0.7462	NPC330683
Intermediate Similarity	0.7462	NPC329567
Intermediate Similarity	0.7401	NPC293458
Intermediate Similarity	0.7389	NPC472118
Intermediate Similarity	0.7292	NPC202812
Intermediate Similarity	0.7238	NPC223595
Intermediate Similarity	0.7238	NPC167724
Intermediate Similarity	0.7238	NPC224970
Intermediate Similarity	0.7232	NPC61013
Intermediate Similarity	0.7232	NPC123241
Intermediate Similarity	0.7191	NPC193410
Intermediate Similarity	0.7181	NPC471742
Intermediate Similarity	0.7169	NPC253476
Intermediate Similarity	0.7151	NPC248117
Intermediate Similarity	0.7135	NPC471743
Intermediate Similarity	0.7118	NPC471164
Intermediate Similarity	0.7091	NPC314098
Intermediate Similarity	0.709	NPC97584
Intermediate Similarity	0.7086	NPC144691
Intermediate Similarity	0.7076	NPC472241
Intermediate Similarity	0.7072	NPC204867
Intermediate Similarity	0.7063	NPC257490
Intermediate Similarity	0.7059	NPC99043
Intermediate Similarity	0.7059	NPC218594
Intermediate Similarity	0.7056	NPC27904
Intermediate Similarity	0.703	NPC194562
Intermediate Similarity	0.7019	NPC268534
Intermediate Similarity	0.7018	NPC43477
Intermediate Similarity	0.7017	NPC99632
Intermediate Similarity	0.7017	NPC282339
Intermediate Similarity	0.7	NPC279385
Intermediate Similarity	0.7	NPC179605
Remote Similarity	0.6994	NPC470343
Remote Similarity	0.6994	NPC472244
Remote Similarity	0.6978	NPC189116
Remote Similarity	0.6978	NPC113056
Remote Similarity	0.6978	NPC138293
Remote Similarity	0.6963	NPC52262
Remote Similarity	0.6959	NPC472243
Remote Similarity	0.6959	NPC242933
Remote Similarity	0.6957	NPC103292
Remote Similarity	0.6954	NPC472242
Remote Similarity	0.6937	NPC291962
Remote Similarity	0.6937	NPC177684
Remote Similarity	0.6915	NPC14849
Remote Similarity	0.6909	NPC58827
Remote Similarity	0.6909	NPC72473
Remote Similarity	0.6909	NPC307437
Remote Similarity	0.6902	NPC279527
Remote Similarity	0.6902	NPC182131
Remote Similarity	0.6902	NPC214960
Remote Similarity	0.6898	NPC329338
Remote Similarity	0.6898	NPC469726
Remote Similarity	0.6894	NPC112373
Remote Similarity	0.6894	NPC161956
Remote Similarity	0.6894	NPC258531
Remote Similarity	0.6868	NPC474058
Remote Similarity	0.6862	NPC264482
Remote Similarity	0.6862	NPC203202
Remote Similarity	0.6854	NPC154602
Remote Similarity	0.6836	NPC300596
Remote Similarity	0.6836	NPC237649
Remote Similarity	0.6832	NPC226143
Remote Similarity	0.6826	NPC472245
Remote Similarity	0.6825	NPC186669
Remote Similarity	0.6823	NPC285923
Remote Similarity	0.6821	NPC5630
Remote Similarity	0.6818	NPC478039
Remote Similarity	0.6811	NPC472114
Remote Similarity	0.6811	NPC472115
Remote Similarity	0.6809	NPC328611
Remote Similarity	0.6809	NPC470548
Remote Similarity	0.6804	NPC473815
Remote Similarity	0.6789	NPC131450
Remote Similarity	0.6789	NPC182057
Remote Similarity	0.6789	NPC147298
Remote Similarity	0.6789	NPC6974
Remote Similarity	0.6786	NPC203628
Remote Similarity	0.6786	NPC316746
Remote Similarity	0.6772	NPC475607
Remote Similarity	0.6765	NPC162417
Remote Similarity	0.6765	NPC316104
Remote Similarity	0.676	NPC314223
Remote Similarity	0.6757	NPC471130
Remote Similarity	0.6739	NPC472117
Remote Similarity	0.6737	NPC474081
Remote Similarity	0.6734	NPC303214
Remote Similarity	0.6726	NPC314431
Remote Similarity	0.6725	NPC173295
Remote Similarity	0.6724	NPC2823
Remote Similarity	0.6722	NPC285381
Remote Similarity	0.672	NPC475594
Remote Similarity	0.6718	NPC14994
Remote Similarity	0.6707	NPC39818
Remote Similarity	0.6705	NPC314186
Remote Similarity	0.6705	NPC136002
Remote Similarity	0.6702	NPC474041
Remote Similarity	0.6698	NPC115588
Remote Similarity	0.6685	NPC225319
Remote Similarity	0.6685	NPC309531
Remote Similarity	0.6685	NPC478076
Remote Similarity	0.6685	NPC472102
Remote Similarity	0.6684	NPC476441
Remote Similarity	0.6684	NPC159963
Remote Similarity	0.6683	NPC225400
Remote Similarity	0.6683	NPC220151
Remote Similarity	0.6683	NPC19692
Remote Similarity	0.6667	NPC150863
Remote Similarity	0.6667	NPC209389
Remote Similarity	0.6667	NPC298320
Remote Similarity	0.665	NPC471944
Remote Similarity	0.665	NPC472539
Remote Similarity	0.665	NPC470787
Remote Similarity	0.665	NPC470786
Remote Similarity	0.665	NPC471155
Remote Similarity	0.665	NPC478075
Remote Similarity	0.665	NPC472538
Remote Similarity	0.665	NPC472540
Remote Similarity	0.6649	NPC88970
Remote Similarity	0.6634	NPC106118
Remote Similarity	0.6632	NPC248862
Remote Similarity	0.663	NPC117032
Remote Similarity	0.6627	NPC280807
Remote Similarity	0.6618	NPC270241
Remote Similarity	0.6617	NPC472542
Remote Similarity	0.6617	NPC472541
Remote Similarity	0.6615	NPC475761
Remote Similarity	0.6615	NPC475094
Remote Similarity	0.6599	NPC316405
Remote Similarity	0.6599	NPC175474
Remote Similarity	0.6596	NPC470971
Remote Similarity	0.6592	NPC151171
Remote Similarity	0.6579	NPC177261
Remote Similarity	0.6569	NPC232600
Remote Similarity	0.6567	NPC472116
Remote Similarity	0.6559	NPC472121
Remote Similarity	0.6559	NPC476231
Remote Similarity	0.6553	NPC301292
Remote Similarity	0.6553	NPC313112
Remote Similarity	0.6548	NPC322433
Remote Similarity	0.6541	NPC154478
Remote Similarity	0.654	NPC471741
Remote Similarity	0.6538	NPC285192
Remote Similarity	0.6534	NPC471574
Remote Similarity	0.6532	NPC300299
Remote Similarity	0.6527	NPC192533
Remote Similarity	0.6522	NPC84317
Remote Similarity	0.652	NPC79129
Remote Similarity	0.652	NPC49196
Remote Similarity	0.652	NPC81654
Remote Similarity	0.652	NPC313985
Remote Similarity	0.652	NPC249150
Remote Similarity	0.652	NPC195461
Remote Similarity	0.6517	NPC130797
Remote Similarity	0.6514	NPC319645
Remote Similarity	0.6502	NPC52557
Remote Similarity	0.6502	NPC132874
Remote Similarity	0.6502	NPC218733
Remote Similarity	0.6502	NPC50503
Remote Similarity	0.6502	NPC265642
Remote Similarity	0.6502	NPC138615
Remote Similarity	0.6495	NPC475685
Remote Similarity	0.6492	NPC476425
Remote Similarity	0.6485	NPC150323
Remote Similarity	0.6485	NPC245916
Remote Similarity	0.6484	NPC243756
Remote Similarity	0.6477	NPC130251
Remote Similarity	0.6473	NPC314648
Remote Similarity	0.6471	NPC469741
Remote Similarity	0.6467	NPC473297
Remote Similarity	0.6453	NPC90967
Remote Similarity	0.645	NPC22476
Remote Similarity	0.645	NPC25401
Remote Similarity	0.6447	NPC49184
Remote Similarity	0.6444	NPC264589
Remote Similarity	0.6443	NPC219336
Remote Similarity	0.6441	NPC316202
Remote Similarity	0.644	NPC355
Remote Similarity	0.6433	NPC477432
Remote Similarity	0.6432	NPC196251
Remote Similarity	0.6432	NPC102338
Remote Similarity	0.6432	NPC111602
Remote Similarity	0.6432	NPC63199
Remote Similarity	0.6429	NPC243058
Remote Similarity	0.6429	NPC473329
Remote Similarity	0.6422	NPC229893
Remote Similarity	0.642	NPC83214
Remote Similarity	0.6415	NPC6865
Remote Similarity	0.6415	NPC153980
Remote Similarity	0.6413	NPC295021
Remote Similarity	0.6404	NPC472293
Remote Similarity	0.6402	NPC470069
Remote Similarity	0.6402	NPC299582
Remote Similarity	0.6402	NPC52059

Drug Structure

NPD4330 OpenBabel08211705262D 32 35 0 0 1 0 0 0 0 0999 V2000 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 5.1962 0.0000 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 -0.8660 2.5000 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 1.7321 0.0000 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 4.3301 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -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 -0.0000 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 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 -0.0000 4.0000 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 3.4641 -2.0000 0.0000 F 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 -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 O 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 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 27 1 0 0 0 0 11 25 1 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 27 1 0 0 0 0 18 27 1 0 0 0 0 19 26 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 25 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012395
DrugBank	DB01405
ChEMBL	CHEMBL277100
IUPHAR/BPS
PharmaGKB
KEGG Drug	D02469
PubChem CID
ChEBI	77796
CAS Number	108319-06-8

Drug Properties

Molecular Weight	417.13
ALogP	0.3284
MLogP	2.78
XLogP	4.155
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	72.88
RO5 Violation	0