NPASS drugs

Drug Information

Drug ID:	NPD2336
Drug Name:	Rosoxacin
Molecular Formula:	C17H14N2O3
Canonical SMILES:	CCn1cc(C(=O)O)c(=O)c2c1cc(cc2)c1ccncc1
Standard InCHI:	InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)
Standard InCHIKey:	XBPZXDSZHPDXQU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2336

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	239
0.1-0.2	1635
0.2-0.3	7630
0.3-0.4	12566
0.4-0.5	5803
0.5-0.6	1434
0.6-0.7	1339
0.7-0.8	242
0.8-0.85	2
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	0.8432	NPC202812
Intermediate Similarity	0.8043	NPC285923
Intermediate Similarity	0.7917	NPC474916
Intermediate Similarity	0.7846	NPC57398
Intermediate Similarity	0.7833	NPC70949
Intermediate Similarity	0.776	NPC139763
Intermediate Similarity	0.773	NPC248462
Intermediate Similarity	0.7663	NPC469529
Intermediate Similarity	0.766	NPC207851
Intermediate Similarity	0.7634	NPC164340
Intermediate Similarity	0.7629	NPC472116
Intermediate Similarity	0.7606	NPC159125
Intermediate Similarity	0.7588	NPC314648
Intermediate Similarity	0.7576	NPC328596
Intermediate Similarity	0.7576	NPC328318
Intermediate Similarity	0.7574	NPC309845
Intermediate Similarity	0.7569	NPC265100
Intermediate Similarity	0.756	NPC229893
Intermediate Similarity	0.7554	NPC318183
Intermediate Similarity	0.7552	NPC83111
Intermediate Similarity	0.7552	NPC154339
Intermediate Similarity	0.754	NPC55772
Intermediate Similarity	0.7539	NPC278434
Intermediate Similarity	0.7526	NPC267343
Intermediate Similarity	0.7513	NPC81535
Intermediate Similarity	0.75	NPC90229
Intermediate Similarity	0.75	NPC73994
Intermediate Similarity	0.75	NPC44354
Intermediate Similarity	0.7487	NPC111275
Intermediate Similarity	0.7487	NPC62749
Intermediate Similarity	0.7487	NPC157583
Intermediate Similarity	0.7486	NPC41717
Intermediate Similarity	0.7474	NPC216550
Intermediate Similarity	0.7463	NPC315638
Intermediate Similarity	0.7463	NPC314855
Intermediate Similarity	0.7463	NPC313796
Intermediate Similarity	0.7463	NPC313345
Intermediate Similarity	0.7463	NPC317373
Intermediate Similarity	0.7463	NPC317752
Intermediate Similarity	0.7448	NPC472323
Intermediate Similarity	0.7446	NPC78020
Intermediate Similarity	0.7437	NPC471944
Intermediate Similarity	0.7435	NPC282103
Intermediate Similarity	0.7433	NPC267885
Intermediate Similarity	0.7429	NPC167400
Intermediate Similarity	0.7426	NPC315545
Intermediate Similarity	0.7426	NPC314297
Intermediate Similarity	0.7421	NPC243058
Intermediate Similarity	0.7416	NPC70406
Intermediate Similarity	0.7415	NPC318299
Intermediate Similarity	0.7413	NPC327592
Intermediate Similarity	0.7407	NPC15840
Intermediate Similarity	0.7398	NPC220151
Intermediate Similarity	0.7398	NPC19692
Intermediate Similarity	0.7385	NPC56170
Intermediate Similarity	0.7382	NPC46895
Intermediate Similarity	0.7382	NPC203635
Intermediate Similarity	0.738	NPC203468
Intermediate Similarity	0.738	NPC110500
Intermediate Similarity	0.738	NPC149155
Intermediate Similarity	0.7376	NPC238457
Intermediate Similarity	0.7368	NPC113626
Intermediate Similarity	0.7366	NPC249614
Intermediate Similarity	0.7354	NPC126709
Intermediate Similarity	0.7354	NPC248041
Intermediate Similarity	0.7348	NPC129721
Intermediate Similarity	0.7323	NPC167710
Intermediate Similarity	0.7323	NPC227582
Intermediate Similarity	0.7322	NPC242116
Intermediate Similarity	0.732	NPC175474
Intermediate Similarity	0.7317	NPC314834
Intermediate Similarity	0.7316	NPC61011
Intermediate Similarity	0.7308	NPC80681
Intermediate Similarity	0.7306	NPC90415
Intermediate Similarity	0.7306	NPC235684
Intermediate Similarity	0.7302	NPC64436
Intermediate Similarity	0.7302	NPC219848
Intermediate Similarity	0.7297	NPC114637
Intermediate Similarity	0.7292	NPC258480
Intermediate Similarity	0.7278	NPC251391
Intermediate Similarity	0.7273	NPC273532
Intermediate Similarity	0.7273	NPC128244
Intermediate Similarity	0.7273	NPC159630
Intermediate Similarity	0.7273	NPC230085
Intermediate Similarity	0.7273	NPC472293
Intermediate Similarity	0.7268	NPC206186
Intermediate Similarity	0.7263	NPC313889
Intermediate Similarity	0.7263	NPC256268
Intermediate Similarity	0.7263	NPC283219
Intermediate Similarity	0.7259	NPC472210
Intermediate Similarity	0.7259	NPC247735
Intermediate Similarity	0.7259	NPC81802
Intermediate Similarity	0.7259	NPC472295
Intermediate Similarity	0.7259	NPC269886
Intermediate Similarity	0.725	NPC123395
Intermediate Similarity	0.7249	NPC84347
Intermediate Similarity	0.7247	NPC105811
Intermediate Similarity	0.7246	NPC6865
Intermediate Similarity	0.7246	NPC153980
Intermediate Similarity	0.7245	NPC117244
Intermediate Similarity	0.7245	NPC473763
Intermediate Similarity	0.7245	NPC138370
Intermediate Similarity	0.7238	NPC209362
Intermediate Similarity	0.7238	NPC263455
Intermediate Similarity	0.7232	NPC467188
Intermediate Similarity	0.7225	NPC24864
Intermediate Similarity	0.7225	NPC471997
Intermediate Similarity	0.7222	NPC146724
Intermediate Similarity	0.7222	NPC116622
Intermediate Similarity	0.7222	NPC195239
Intermediate Similarity	0.7222	NPC157828
Intermediate Similarity	0.7222	NPC135950
Intermediate Similarity	0.7214	NPC252338
Intermediate Similarity	0.7211	NPC237188
Intermediate Similarity	0.7211	NPC145885
Intermediate Similarity	0.7211	NPC234987
Intermediate Similarity	0.7211	NPC83774
Intermediate Similarity	0.7211	NPC14113
Intermediate Similarity	0.7211	NPC284775
Intermediate Similarity	0.7211	NPC84827
Intermediate Similarity	0.7208	NPC472292
Intermediate Similarity	0.7202	NPC477003
Intermediate Similarity	0.7202	NPC467063
Intermediate Similarity	0.72	NPC131887
Intermediate Similarity	0.7198	NPC72956
Intermediate Similarity	0.7198	NPC82370
Intermediate Similarity	0.7196	NPC303225
Intermediate Similarity	0.7188	NPC191415
Intermediate Similarity	0.7186	NPC11445
Intermediate Similarity	0.7182	NPC312860
Intermediate Similarity	0.7174	NPC322644
Intermediate Similarity	0.7173	NPC219336
Intermediate Similarity	0.7173	NPC213468
Intermediate Similarity	0.7171	NPC193238
Intermediate Similarity	0.7164	NPC472297
Intermediate Similarity	0.7164	NPC472296
Intermediate Similarity	0.7164	NPC103361
Intermediate Similarity	0.7163	NPC471193
Intermediate Similarity	0.7163	NPC471194
Intermediate Similarity	0.715	NPC143533
Intermediate Similarity	0.7143	NPC102338
Intermediate Similarity	0.7143	NPC63199
Intermediate Similarity	0.7143	NPC111602
Intermediate Similarity	0.7143	NPC183805
Intermediate Similarity	0.7143	NPC477976
Intermediate Similarity	0.7143	NPC321708
Intermediate Similarity	0.7143	NPC255909
Intermediate Similarity	0.7143	NPC221873
Intermediate Similarity	0.7143	NPC196251
Intermediate Similarity	0.7129	NPC221100
Intermediate Similarity	0.7129	NPC234078
Intermediate Similarity	0.7128	NPC66210
Intermediate Similarity	0.7128	NPC315555
Intermediate Similarity	0.7128	NPC118084
Intermediate Similarity	0.712	NPC15573
Intermediate Similarity	0.712	NPC183662
Intermediate Similarity	0.712	NPC217372
Intermediate Similarity	0.7114	NPC67288
Intermediate Similarity	0.7114	NPC52557
Intermediate Similarity	0.7114	NPC149708
Intermediate Similarity	0.7113	NPC472119
Intermediate Similarity	0.7111	NPC123906
Intermediate Similarity	0.7109	NPC27041
Intermediate Similarity	0.7108	NPC98715
Intermediate Similarity	0.7105	NPC469938
Intermediate Similarity	0.7105	NPC293216
Intermediate Similarity	0.7101	NPC271862
Intermediate Similarity	0.71	NPC245916
Intermediate Similarity	0.71	NPC109922
Intermediate Similarity	0.7095	NPC237740
Intermediate Similarity	0.709	NPC292265
Intermediate Similarity	0.7089	NPC276657
Intermediate Similarity	0.7088	NPC107287
Intermediate Similarity	0.7081	NPC27904
Intermediate Similarity	0.7081	NPC118940
Intermediate Similarity	0.7077	NPC79062
Intermediate Similarity	0.7077	NPC472107
Intermediate Similarity	0.7073	NPC472259
Intermediate Similarity	0.7071	NPC476460
Intermediate Similarity	0.7071	NPC114974
Intermediate Similarity	0.707	NPC250807
Intermediate Similarity	0.707	NPC57797
Intermediate Similarity	0.7067	NPC470020
Intermediate Similarity	0.7065	NPC141454
Intermediate Similarity	0.7065	NPC213914
Intermediate Similarity	0.7062	NPC471192
Intermediate Similarity	0.7062	NPC42678
Intermediate Similarity	0.7062	NPC477907
Intermediate Similarity	0.7062	NPC477909
Intermediate Similarity	0.7059	NPC477549
Intermediate Similarity	0.7056	NPC112741
Intermediate Similarity	0.7053	NPC63041
Intermediate Similarity	0.7053	NPC191310
Intermediate Similarity	0.7051	NPC228377
Intermediate Similarity	0.7051	NPC477787
Intermediate Similarity	0.7051	NPC122968
Intermediate Similarity	0.7051	NPC74575
Intermediate Similarity	0.7051	NPC328186
Intermediate Similarity	0.705	NPC289299
Intermediate Similarity	0.705	NPC57994

Drug Structure

NPD2336 OpenBabel08211702172D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.8660 -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 2.5981 1.5000 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 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 5.1962 -0.0000 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 1.7321 0.0000 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 3.4641 0.0000 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 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 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 5.1962 -1.0000 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 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000929
DrugBank	DB00817
ChEMBL	CHEMBL291157
IUPHAR/BPS
PharmaGKB	PA164776843
KEGG Drug	D02305
PubChem CID	287180
ChEBI	131715
CAS Number	40034-42-2

Drug Properties

Molecular Weight	294.10
ALogP	-0.3865
MLogP	2.78
XLogP	3.685
HDA	5
HBD	1
Rotatable Bonds	5
TPSA	70.5
RO5 Violation	0