NPASS drugs

Drug Information

Drug ID:	NPD3380
Drug Name:	Zabofloxacin
Molecular Formula:	C19H20FN5O4
Canonical SMILES:	CO/N=C/1CN(CC21CNC2)c1nc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
Standard InCHI:	InChI=1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)/b23-14+
Standard InCHIKey:	ZNPOCLHDJCAZAH-OEAKJJBVSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3380

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	235
0.1-0.2	1783
0.2-0.3	11054
0.3-0.4	13219
0.4-0.5	2441
0.5-0.6	1917
0.6-0.7	240
0.7-0.8	0
0.8-0.85	1
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	0.8201	NPC285923
Remote Similarity	0.6971	NPC202812
Remote Similarity	0.675	NPC292265
Remote Similarity	0.6697	NPC243850
Remote Similarity	0.6682	NPC147983
Remote Similarity	0.6682	NPC177996
Remote Similarity	0.6622	NPC153980
Remote Similarity	0.6622	NPC6865
Remote Similarity	0.6577	NPC72956
Remote Similarity	0.6542	NPC472293
Remote Similarity	0.6533	NPC471192
Remote Similarity	0.65	NPC471191
Remote Similarity	0.6473	NPC471194
Remote Similarity	0.6473	NPC471193
Remote Similarity	0.6462	NPC314333
Remote Similarity	0.6459	NPC46895
Remote Similarity	0.6452	NPC472297
Remote Similarity	0.6452	NPC472296
Remote Similarity	0.6449	NPC247735
Remote Similarity	0.6449	NPC81802
Remote Similarity	0.6449	NPC269886
Remote Similarity	0.6449	NPC472210
Remote Similarity	0.6449	NPC472295
Remote Similarity	0.6429	NPC476341
Remote Similarity	0.6429	NPC316141
Remote Similarity	0.6419	NPC220151
Remote Similarity	0.6419	NPC19692
Remote Similarity	0.6411	NPC159125
Remote Similarity	0.6406	NPC248782
Remote Similarity	0.6402	NPC472292
Remote Similarity	0.6393	NPC98864
Remote Similarity	0.6376	NPC241024
Remote Similarity	0.6376	NPC103361
Remote Similarity	0.6364	NPC209362
Remote Similarity	0.6341	NPC318183
Remote Similarity	0.6338	NPC175474
Remote Similarity	0.633	NPC52557
Remote Similarity	0.6326	NPC55493
Remote Similarity	0.6323	NPC471155
Remote Similarity	0.6318	NPC471944
Remote Similarity	0.6316	NPC61011
Remote Similarity	0.6313	NPC472116
Remote Similarity	0.6308	NPC329858
Remote Similarity	0.6303	NPC21429
Remote Similarity	0.6301	NPC106118
Remote Similarity	0.6295	NPC270241
Remote Similarity	0.628	NPC74619
Remote Similarity	0.6278	NPC225400
Remote Similarity	0.6267	NPC93390
Remote Similarity	0.6267	NPC135950
Remote Similarity	0.6256	NPC467188
Remote Similarity	0.625	NPC470786
Remote Similarity	0.625	NPC472538
Remote Similarity	0.6244	NPC123906
Remote Similarity	0.6239	NPC102592
Remote Similarity	0.6239	NPC79356
Remote Similarity	0.6233	NPC473376
Remote Similarity	0.6231	NPC251391
Remote Similarity	0.6223	NPC220851
Remote Similarity	0.622	NPC83774
Remote Similarity	0.6215	NPC472323
Remote Similarity	0.621	NPC473814
Remote Similarity	0.621	NPC78767
Remote Similarity	0.6204	NPC477418
Remote Similarity	0.6204	NPC477420
Remote Similarity	0.6199	NPC214428
Remote Similarity	0.6197	NPC311282
Remote Similarity	0.6195	NPC472752
Remote Similarity	0.6193	NPC474121
Remote Similarity	0.6193	NPC105811
Remote Similarity	0.619	NPC219336
Remote Similarity	0.6186	NPC196251
Remote Similarity	0.6186	NPC102338
Remote Similarity	0.6186	NPC63199
Remote Similarity	0.6186	NPC111602
Remote Similarity	0.6181	NPC70406
Remote Similarity	0.6174	NPC62995
Remote Similarity	0.6168	NPC135601
Remote Similarity	0.6168	NPC17273
Remote Similarity	0.6168	NPC235684
Remote Similarity	0.6168	NPC141612
Remote Similarity	0.6167	NPC234999
Remote Similarity	0.6165	NPC46359
Remote Similarity	0.6164	NPC48317
Remote Similarity	0.6164	NPC245916
Remote Similarity	0.6161	NPC473239
Remote Similarity	0.6158	NPC100104
Remote Similarity	0.6158	NPC470680
Remote Similarity	0.6157	NPC469489
Remote Similarity	0.6157	NPC154339
Remote Similarity	0.6157	NPC54744
Remote Similarity	0.6151	NPC89987
Remote Similarity	0.615	NPC470003
Remote Similarity	0.615	NPC116555
Remote Similarity	0.6147	NPC267343
Remote Similarity	0.6145	NPC471536
Remote Similarity	0.6143	NPC162730
Remote Similarity	0.6143	NPC183662
Remote Similarity	0.6143	NPC474116
Remote Similarity	0.6143	NPC217372
Remote Similarity	0.6143	NPC15573
Remote Similarity	0.614	NPC278434
Remote Similarity	0.614	NPC473815
Remote Similarity	0.6139	NPC213914
Remote Similarity	0.6137	NPC272174
Remote Similarity	0.6134	NPC116622
Remote Similarity	0.6133	NPC277350
Remote Similarity	0.6132	NPC113626
Remote Similarity	0.6129	NPC473763
Remote Similarity	0.6129	NPC117244
Remote Similarity	0.6126	NPC195461
Remote Similarity	0.6126	NPC49196
Remote Similarity	0.6126	NPC313985
Remote Similarity	0.6126	NPC79129
Remote Similarity	0.6126	NPC249150
Remote Similarity	0.6126	NPC81654
Remote Similarity	0.6124	NPC248862
Remote Similarity	0.6123	NPC271862
Remote Similarity	0.6123	NPC469743
Remote Similarity	0.6119	NPC195239
Remote Similarity	0.6119	NPC157828
Remote Similarity	0.6117	NPC41717
Remote Similarity	0.6116	NPC98715
Remote Similarity	0.6114	NPC475778
Remote Similarity	0.6111	NPC100726
Remote Similarity	0.6109	NPC102008
Remote Similarity	0.6109	NPC50503
Remote Similarity	0.6109	NPC474916
Remote Similarity	0.6106	NPC225821
Remote Similarity	0.6106	NPC46225
Remote Similarity	0.6106	NPC273532
Remote Similarity	0.6106	NPC6982
Remote Similarity	0.6104	NPC330009
Remote Similarity	0.6104	NPC469928
Remote Similarity	0.6096	NPC187255
Remote Similarity	0.6095	NPC267885
Remote Similarity	0.6095	NPC476419
Remote Similarity	0.6091	NPC11445
Remote Similarity	0.6091	NPC292361
Remote Similarity	0.6091	NPC167400
Remote Similarity	0.6089	NPC314648
Remote Similarity	0.6087	NPC470894
Remote Similarity	0.6087	NPC472291
Remote Similarity	0.6085	NPC15840
Remote Similarity	0.6085	NPC469896
Remote Similarity	0.6085	NPC88110
Remote Similarity	0.6085	NPC73994
Remote Similarity	0.6083	NPC472112
Remote Similarity	0.6083	NPC83111
Remote Similarity	0.6079	NPC127677
Remote Similarity	0.6079	NPC258062
Remote Similarity	0.6079	NPC71238
Remote Similarity	0.6078	NPC471197
Remote Similarity	0.6078	NPC477416
Remote Similarity	0.6077	NPC191310
Remote Similarity	0.6075	NPC207851
Remote Similarity	0.6075	NPC203635
Remote Similarity	0.6073	NPC473821
Remote Similarity	0.6071	NPC143977
Remote Similarity	0.607	NPC54981
Remote Similarity	0.6066	NPC14849
Remote Similarity	0.6063	NPC469736
Remote Similarity	0.6063	NPC74153
Remote Similarity	0.6063	NPC471199
Remote Similarity	0.6059	NPC64216
Remote Similarity	0.6059	NPC229893
Remote Similarity	0.6054	NPC294909
Remote Similarity	0.6054	NPC312870
Remote Similarity	0.6054	NPC254240
Remote Similarity	0.6054	NPC128265
Remote Similarity	0.6054	NPC121327
Remote Similarity	0.6054	NPC199851
Remote Similarity	0.6052	NPC471198
Remote Similarity	0.605	NPC313889
Remote Similarity	0.605	NPC471655
Remote Similarity	0.605	NPC157931
Remote Similarity	0.6048	NPC110500
Remote Similarity	0.6048	NPC469529
Remote Similarity	0.6048	NPC203468
Remote Similarity	0.6048	NPC149155
Remote Similarity	0.6047	NPC133003
Remote Similarity	0.6047	NPC476423
Remote Similarity	0.6045	NPC289299
Remote Similarity	0.6045	NPC57994
Remote Similarity	0.6044	NPC295548
Remote Similarity	0.6043	NPC151976
Remote Similarity	0.6043	NPC2395
Remote Similarity	0.6043	NPC474896
Remote Similarity	0.6043	NPC87856
Remote Similarity	0.604	NPC14812
Remote Similarity	0.604	NPC263455
Remote Similarity	0.6039	NPC326479
Remote Similarity	0.6038	NPC164340
Remote Similarity	0.6038	NPC147298
Remote Similarity	0.6038	NPC126709
Remote Similarity	0.6038	NPC213468
Remote Similarity	0.6038	NPC283219
Remote Similarity	0.6038	NPC55772
Remote Similarity	0.6038	NPC182057
Remote Similarity	0.6038	NPC248462

Drug Structure

NPD3380 OpenBabel08211703112D 31 35 0 0 0 0 0 0 0 0999 V2000 0.2611 2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 4.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 4.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 1.4417 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 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 -0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7508 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3924 1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 1.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7385 2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 -0.8197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 1.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 0.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 2.9146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0218 0.5832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0969 3.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3678 1.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 2.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3555 1.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 12 2 0 0 0 0 5 25 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 19 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 23 2 0 0 0 0 15 26 2 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 21 30 1 0 0 0 0 23 29 1 0 0 0 0 28 31 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	401.15
ALogP	-1.9873
MLogP	2.45
XLogP	1.345
HDA	7
HBD	2
Rotatable Bonds	7
TPSA	107.36
RO5 Violation	0