NPASS drugs

Drug Information

Drug ID:	NPD1945
Drug Name:	Pazufloxacin
Molecular Formula:	C16H15FN2O4
Canonical SMILES:	OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F
Standard InCHI:	InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1
Standard InCHIKey:	XAGMUUZPGZWTRP-ZETCQYMHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1945

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	249
0.1-0.2	1388
0.2-0.3	5514
0.3-0.4	7422
0.4-0.5	7370
0.5-0.6	8353
0.6-0.7	566
0.7-0.8	26
0.8-0.85	0
0.85-0.9	2
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	0.8643	NPC329567
High Similarity	0.8643	NPC330683
Intermediate Similarity	0.7488	NPC30749
Intermediate Similarity	0.7404	NPC112937
Intermediate Similarity	0.7371	NPC478075
Intermediate Similarity	0.7361	NPC305542
Intermediate Similarity	0.7324	NPC195787
Intermediate Similarity	0.7324	NPC246140
Intermediate Similarity	0.7315	NPC218303
Intermediate Similarity	0.729	NPC212123
Intermediate Similarity	0.7215	NPC176113
Intermediate Similarity	0.72	NPC8467
Intermediate Similarity	0.7169	NPC114468
Intermediate Similarity	0.7156	NPC218733
Intermediate Similarity	0.7156	NPC138615
Intermediate Similarity	0.7156	NPC265642
Intermediate Similarity	0.7156	NPC132874
Intermediate Similarity	0.7143	NPC472163
Intermediate Similarity	0.7136	NPC148391
Intermediate Similarity	0.711	NPC474366
Intermediate Similarity	0.7093	NPC13249
Intermediate Similarity	0.7085	NPC222046
Intermediate Similarity	0.7079	NPC127082
Intermediate Similarity	0.7059	NPC2905
Intermediate Similarity	0.705	NPC292265
Intermediate Similarity	0.704	NPC134702
Intermediate Similarity	0.7023	NPC1464
Intermediate Similarity	0.7005	NPC262725
Remote Similarity	0.6996	NPC314702
Remote Similarity	0.6986	NPC474059
Remote Similarity	0.6974	NPC285254
Remote Similarity	0.6964	NPC182853
Remote Similarity	0.6954	NPC93653
Remote Similarity	0.6947	NPC118189
Remote Similarity	0.6947	NPC7560
Remote Similarity	0.6947	NPC76478
Remote Similarity	0.6923	NPC87391
Remote Similarity	0.6905	NPC45389
Remote Similarity	0.6901	NPC170333
Remote Similarity	0.6898	NPC469732
Remote Similarity	0.6895	NPC198160
Remote Similarity	0.6883	NPC477397
Remote Similarity	0.6875	NPC234772
Remote Similarity	0.6872	NPC1820
Remote Similarity	0.687	NPC471513
Remote Similarity	0.6869	NPC316282
Remote Similarity	0.6866	NPC288759
Remote Similarity	0.6866	NPC15987
Remote Similarity	0.6861	NPC321166
Remote Similarity	0.6861	NPC268223
Remote Similarity	0.686	NPC314659
Remote Similarity	0.6858	NPC288110
Remote Similarity	0.6856	NPC19175
Remote Similarity	0.6856	NPC122886
Remote Similarity	0.684	NPC114039
Remote Similarity	0.684	NPC206109
Remote Similarity	0.6837	NPC17677
Remote Similarity	0.6835	NPC41216
Remote Similarity	0.6834	NPC257763
Remote Similarity	0.683	NPC316297
Remote Similarity	0.683	NPC314817
Remote Similarity	0.683	NPC66191
Remote Similarity	0.6828	NPC476069
Remote Similarity	0.6825	NPC5630
Remote Similarity	0.682	NPC232600
Remote Similarity	0.6816	NPC127996
Remote Similarity	0.6816	NPC470482
Remote Similarity	0.6816	NPC470481
Remote Similarity	0.6816	NPC127362
Remote Similarity	0.6816	NPC116178
Remote Similarity	0.6814	NPC195120
Remote Similarity	0.6814	NPC87560
Remote Similarity	0.6812	NPC197335
Remote Similarity	0.6809	NPC154922
Remote Similarity	0.6804	NPC133156
Remote Similarity	0.6804	NPC313112
Remote Similarity	0.6804	NPC301292
Remote Similarity	0.6804	NPC87714
Remote Similarity	0.6804	NPC268077
Remote Similarity	0.6802	NPC269449
Remote Similarity	0.6802	NPC25961
Remote Similarity	0.68	NPC204867
Remote Similarity	0.6792	NPC28510
Remote Similarity	0.6792	NPC22476
Remote Similarity	0.6791	NPC41488
Remote Similarity	0.6786	NPC217903
Remote Similarity	0.6783	NPC115588
Remote Similarity	0.6771	NPC295479
Remote Similarity	0.6771	NPC220241
Remote Similarity	0.677	NPC195636
Remote Similarity	0.6769	NPC251071
Remote Similarity	0.6766	NPC299582
Remote Similarity	0.6759	NPC100863
Remote Similarity	0.6759	NPC234933
Remote Similarity	0.6757	NPC475133
Remote Similarity	0.6756	NPC298449
Remote Similarity	0.6754	NPC157983
Remote Similarity	0.6754	NPC118154
Remote Similarity	0.6751	NPC151171
Remote Similarity	0.6744	NPC303214
Remote Similarity	0.6743	NPC471489
Remote Similarity	0.6741	NPC119722
Remote Similarity	0.674	NPC77777
Remote Similarity	0.6737	NPC291173
Remote Similarity	0.6736	NPC477395
Remote Similarity	0.6734	NPC301163
Remote Similarity	0.6731	NPC270301
Remote Similarity	0.6728	NPC241263
Remote Similarity	0.6718	NPC241392
Remote Similarity	0.6714	NPC203628
Remote Similarity	0.6711	NPC475609
Remote Similarity	0.6697	NPC477161
Remote Similarity	0.6696	NPC328856
Remote Similarity	0.6696	NPC478047
Remote Similarity	0.6696	NPC321226
Remote Similarity	0.6696	NPC180210
Remote Similarity	0.6696	NPC126556
Remote Similarity	0.6696	NPC314914
Remote Similarity	0.6696	NPC478046
Remote Similarity	0.6682	NPC207971
Remote Similarity	0.6681	NPC301501
Remote Similarity	0.668	NPC208522
Remote Similarity	0.6667	NPC113455
Remote Similarity	0.6667	NPC284236
Remote Similarity	0.6667	NPC469451
Remote Similarity	0.6667	NPC166979
Remote Similarity	0.6667	NPC222561
Remote Similarity	0.6667	NPC316368
Remote Similarity	0.6667	NPC308943
Remote Similarity	0.6653	NPC469450
Remote Similarity	0.6652	NPC470480
Remote Similarity	0.6652	NPC473458
Remote Similarity	0.6652	NPC128476
Remote Similarity	0.6652	NPC478048
Remote Similarity	0.6652	NPC475147
Remote Similarity	0.665	NPC133817
Remote Similarity	0.665	NPC476443
Remote Similarity	0.6634	NPC318183
Remote Similarity	0.6624	NPC476220
Remote Similarity	0.6624	NPC160113
Remote Similarity	0.6622	NPC220337
Remote Similarity	0.6622	NPC314946
Remote Similarity	0.662	NPC469816
Remote Similarity	0.662	NPC469815
Remote Similarity	0.6612	NPC329932
Remote Similarity	0.6612	NPC477393
Remote Similarity	0.661	NPC139373
Remote Similarity	0.6609	NPC170101
Remote Similarity	0.6606	NPC23080
Remote Similarity	0.6606	NPC193906
Remote Similarity	0.6603	NPC5167
Remote Similarity	0.6603	NPC70092
Remote Similarity	0.6603	NPC85613
Remote Similarity	0.6598	NPC469452
Remote Similarity	0.6598	NPC469722
Remote Similarity	0.6596	NPC223242
Remote Similarity	0.6595	NPC94842
Remote Similarity	0.6591	NPC214368
Remote Similarity	0.6584	NPC120239
Remote Similarity	0.6581	NPC74575
Remote Similarity	0.658	NPC329830
Remote Similarity	0.6573	NPC21425
Remote Similarity	0.6571	NPC327005
Remote Similarity	0.6571	NPC309692
Remote Similarity	0.6567	NPC477394
Remote Similarity	0.6567	NPC231924
Remote Similarity	0.656	NPC470021
Remote Similarity	0.6557	NPC477396
Remote Similarity	0.6548	NPC144691
Remote Similarity	0.6542	NPC477998
Remote Similarity	0.654	NPC49547
Remote Similarity	0.6538	NPC476436
Remote Similarity	0.6538	NPC470018
Remote Similarity	0.6535	NPC55470
Remote Similarity	0.6535	NPC189661
Remote Similarity	0.6528	NPC226708
Remote Similarity	0.6524	NPC166169
Remote Similarity	0.6524	NPC98416
Remote Similarity	0.6524	NPC283810
Remote Similarity	0.6515	NPC476258
Remote Similarity	0.6515	NPC304837
Remote Similarity	0.6514	NPC470023
Remote Similarity	0.6514	NPC125924
Remote Similarity	0.6513	NPC185031
Remote Similarity	0.6513	NPC329631
Remote Similarity	0.6507	NPC470001
Remote Similarity	0.6507	NPC470002
Remote Similarity	0.6502	NPC470484
Remote Similarity	0.65	NPC131977
Remote Similarity	0.65	NPC317727
Remote Similarity	0.65	NPC90358
Remote Similarity	0.65	NPC107828
Remote Similarity	0.6498	NPC78284
Remote Similarity	0.6498	NPC470485
Remote Similarity	0.6498	NPC203972
Remote Similarity	0.6495	NPC14994
Remote Similarity	0.6494	NPC219397
Remote Similarity	0.6493	NPC116096
Remote Similarity	0.6492	NPC244543
Remote Similarity	0.6489	NPC207873

Drug Structure

NPD1945 OpenBabel08211701392D 26 29 0 0 1 0 0 0 0 0999 V2000 2.4359 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -2.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 0.0179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8445 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -2.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -2.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 -2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -2.8371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 -1.4345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 -0.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 -3.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 -3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -2.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 -2.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 -1.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 -3.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 1 1 6 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 23 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 22 26 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	318.10
ALogP	-0.9247
MLogP	2.45
XLogP	1.698
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	92.86
RO5 Violation	0