NPASS drugs

Drug Information

Drug ID:	NPD4412
Drug Name:	ozenoxacin
Molecular Formula:	C21H21N3O3
Canonical SMILES:	CN=c1[nH]cc(cc1C)c1ccc2c(c1C)n(cc(c2=O)C(=O)O)C1CC1
Standard InCHI:	InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)
Standard InCHIKey:	XPIJWUTXQAGSLK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4412

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	211
0.1-0.2	1068
0.2-0.3	5498
0.3-0.4	12756
0.4-0.5	8587
0.5-0.6	2398
0.6-0.7	358
0.7-0.8	14
0.8-0.85	0
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	0.7709	NPC292265
Intermediate Similarity	0.7322	NPC318183
Intermediate Similarity	0.7225	NPC473815
Intermediate Similarity	0.7222	NPC27904
Intermediate Similarity	0.7204	NPC475607
Intermediate Similarity	0.7166	NPC474081
Intermediate Similarity	0.7158	NPC285923
Intermediate Similarity	0.7151	NPC475594
Intermediate Similarity	0.712	NPC316141
Intermediate Similarity	0.7066	NPC316746
Intermediate Similarity	0.7056	NPC84317
Intermediate Similarity	0.7037	NPC474041
Intermediate Similarity	0.7037	NPC475761
Intermediate Similarity	0.7005	NPC202812
Remote Similarity	0.6995	NPC293458
Remote Similarity	0.6978	NPC36495
Remote Similarity	0.6978	NPC154478
Remote Similarity	0.6961	NPC471155
Remote Similarity	0.695	NPC106118
Remote Similarity	0.6931	NPC471743
Remote Similarity	0.6927	NPC470317
Remote Similarity	0.6927	NPC270241
Remote Similarity	0.6919	NPC471130
Remote Similarity	0.6912	NPC225400
Remote Similarity	0.6895	NPC14849
Remote Similarity	0.6878	NPC470786
Remote Similarity	0.6878	NPC472538
Remote Similarity	0.6865	NPC138293
Remote Similarity	0.6865	NPC113056
Remote Similarity	0.6857	NPC472241
Remote Similarity	0.6839	NPC472243
Remote Similarity	0.6831	NPC123241
Remote Similarity	0.6811	NPC88970
Remote Similarity	0.6804	NPC471742
Remote Similarity	0.6802	NPC300299
Remote Similarity	0.68	NPC2823
Remote Similarity	0.6798	NPC478039
Remote Similarity	0.6789	NPC328611
Remote Similarity	0.6789	NPC248862
Remote Similarity	0.6771	NPC147298
Remote Similarity	0.6771	NPC182057
Remote Similarity	0.6771	NPC131450
Remote Similarity	0.6744	NPC253476
Remote Similarity	0.6742	NPC472242
Remote Similarity	0.6736	NPC475685
Remote Similarity	0.6722	NPC237649
Remote Similarity	0.6722	NPC300596
Remote Similarity	0.672	NPC472118
Remote Similarity	0.672	NPC476231
Remote Similarity	0.6718	NPC97584
Remote Similarity	0.6717	NPC313293
Remote Similarity	0.6706	NPC472245
Remote Similarity	0.6686	NPC83214
Remote Similarity	0.6685	NPC136002
Remote Similarity	0.6685	NPC314186
Remote Similarity	0.6684	NPC52262
Remote Similarity	0.6683	NPC471199
Remote Similarity	0.6667	NPC224970
Remote Similarity	0.6667	NPC167724
Remote Similarity	0.6667	NPC248117
Remote Similarity	0.6667	NPC223595
Remote Similarity	0.665	NPC295548
Remote Similarity	0.6649	NPC61013
Remote Similarity	0.6647	NPC150863
Remote Similarity	0.6635	NPC6865
Remote Similarity	0.6635	NPC153980
Remote Similarity	0.6633	NPC471195
Remote Similarity	0.6633	NPC471196
Remote Similarity	0.6613	NPC193410
Remote Similarity	0.661	NPC43477
Remote Similarity	0.6608	NPC314431
Remote Similarity	0.6608	NPC194562
Remote Similarity	0.6606	NPC291962
Remote Similarity	0.6606	NPC177684
Remote Similarity	0.6596	NPC189116
Remote Similarity	0.6593	NPC144691
Remote Similarity	0.6588	NPC72956
Remote Similarity	0.6587	NPC471191
Remote Similarity	0.6576	NPC295021
Remote Similarity	0.657	NPC314098
Remote Similarity	0.6568	NPC470343
Remote Similarity	0.6568	NPC472244
Remote Similarity	0.6566	NPC150308
Remote Similarity	0.6566	NPC179605
Remote Similarity	0.6566	NPC279385
Remote Similarity	0.6566	NPC112373
Remote Similarity	0.6566	NPC258531
Remote Similarity	0.6566	NPC161956
Remote Similarity	0.6554	NPC207554
Remote Similarity	0.6543	NPC472121
Remote Similarity	0.6543	NPC99632
Remote Similarity	0.6543	NPC282339
Remote Similarity	0.6541	NPC473297
Remote Similarity	0.6527	NPC103292
Remote Similarity	0.6527	NPC257490
Remote Similarity	0.6522	NPC285381
Remote Similarity	0.6517	NPC471164
Remote Similarity	0.6517	NPC471574
Remote Similarity	0.6513	NPC99043
Remote Similarity	0.6513	NPC218594
Remote Similarity	0.6512	NPC280807
Remote Similarity	0.651	NPC355
Remote Similarity	0.6491	NPC58827
Remote Similarity	0.6491	NPC72473
Remote Similarity	0.6491	NPC307437
Remote Similarity	0.6481	NPC248601
Remote Similarity	0.6479	NPC471194
Remote Similarity	0.6479	NPC471193
Remote Similarity	0.6474	NPC470069
Remote Similarity	0.6474	NPC52059
Remote Similarity	0.6473	NPC471944
Remote Similarity	0.6471	NPC472293
Remote Similarity	0.6471	NPC153694
Remote Similarity	0.6471	NPC211525
Remote Similarity	0.6468	NPC5630
Remote Similarity	0.6465	NPC471192
Remote Similarity	0.6462	NPC186669
Remote Similarity	0.6445	NPC285192
Remote Similarity	0.6443	NPC139763
Remote Similarity	0.644	NPC279527
Remote Similarity	0.644	NPC214960
Remote Similarity	0.6436	NPC203628
Remote Similarity	0.6435	NPC471197
Remote Similarity	0.6429	NPC470579
Remote Similarity	0.6425	NPC316202
Remote Similarity	0.6422	NPC19692
Remote Similarity	0.6422	NPC220151
Remote Similarity	0.6421	NPC204867
Remote Similarity	0.641	NPC203202
Remote Similarity	0.641	NPC264482
Remote Similarity	0.6406	NPC471198
Remote Similarity	0.6404	NPC472292
Remote Similarity	0.6402	NPC474058
Remote Similarity	0.6391	NPC39818
Remote Similarity	0.639	NPC472539
Remote Similarity	0.639	NPC303214
Remote Similarity	0.639	NPC470787
Remote Similarity	0.639	NPC472540
Remote Similarity	0.6381	NPC314648
Remote Similarity	0.6377	NPC472297
Remote Similarity	0.6377	NPC472296
Remote Similarity	0.6369	NPC242933
Remote Similarity	0.6368	NPC472117
Remote Similarity	0.6359	NPC472542
Remote Similarity	0.6359	NPC472541
Remote Similarity	0.6359	NPC469726
Remote Similarity	0.6359	NPC470548
Remote Similarity	0.6359	NPC329338
Remote Similarity	0.6355	NPC92803
Remote Similarity	0.6354	NPC314287
Remote Similarity	0.6349	NPC97380
Remote Similarity	0.6349	NPC310403
Remote Similarity	0.6349	NPC263709
Remote Similarity	0.6349	NPC63210
Remote Similarity	0.6349	NPC148468
Remote Similarity	0.6349	NPC243673
Remote Similarity	0.6344	NPC117032
Remote Similarity	0.6343	NPC207428
Remote Similarity	0.6339	NPC324445
Remote Similarity	0.6337	NPC175474
Remote Similarity	0.6328	NPC173295
Remote Similarity	0.6316	NPC225319
Remote Similarity	0.6311	NPC472116
Remote Similarity	0.6308	NPC293255
Remote Similarity	0.6308	NPC181138
Remote Similarity	0.6308	NPC21752
Remote Similarity	0.6308	NPC298851
Remote Similarity	0.6308	NPC276993
Remote Similarity	0.6308	NPC210415
Remote Similarity	0.6305	NPC83111
Remote Similarity	0.6298	NPC107828
Remote Similarity	0.6298	NPC317727
Remote Similarity	0.6298	NPC90358
Remote Similarity	0.6296	NPC471741
Remote Similarity	0.6293	NPC269886
Remote Similarity	0.6293	NPC81802
Remote Similarity	0.6293	NPC247735
Remote Similarity	0.6293	NPC45850
Remote Similarity	0.6293	NPC472210
Remote Similarity	0.6293	NPC472295
Remote Similarity	0.629	NPC154602
Remote Similarity	0.6287	NPC14994
Remote Similarity	0.6287	NPC206186
Remote Similarity	0.6274	NPC313796
Remote Similarity	0.6274	NPC313345
Remote Similarity	0.6274	NPC314855
Remote Similarity	0.6274	NPC315638
Remote Similarity	0.6269	NPC278887
Remote Similarity	0.6269	NPC472114
Remote Similarity	0.6269	NPC49184
Remote Similarity	0.6269	NPC472115
Remote Similarity	0.6268	NPC313985
Remote Similarity	0.6268	NPC49196
Remote Similarity	0.6268	NPC79129
Remote Similarity	0.6268	NPC195461
Remote Similarity	0.6268	NPC81654
Remote Similarity	0.6268	NPC249150
Remote Similarity	0.6264	NPC478040
Remote Similarity	0.6263	NPC6974
Remote Similarity	0.6257	NPC122553

Drug Structure

NPD4412 OpenBabel08211705262D 29 32 0 0 0 0 0 0 0 0999 V2000 -0.8660 2.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 1.8660 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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 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 -6.0622 -0.5000 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 -3.4641 0.0000 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 -5.1962 1.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 -5.1962 -2.0000 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 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 -5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -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 12 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 17 2 0 0 0 0 10 24 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 24 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 22 2 3 0 0 0 20 23 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001788
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	363.16
ALogP	-0.7688
MLogP	3.11
XLogP	3.93
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	82
RO5 Violation	0