NPASS drugs

Drug Information

Drug ID:	NPD6486
Drug Name:	Alatrofloxacin Mesylate
Molecular Formula:	C26H25F3N6O5.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1nc(N1C[C@@H]3[C@H](C1)[C@H]3N=C([C@@H](N=C([C@@H](N)C)O)C)O)c(c2)F
Standard InCHI:	InChI=1S/C26H25F3N6O5.CH4O3S/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28;1-5(2,3)4/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40);1H3,(H,2,3,4)/t10-,11-,14-,15+,20+;/m0./s1
Standard InCHIKey:	CYETUYYEVKNSHZ-LGOOQLFJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6486

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	248
0.1-0.2	1803
0.2-0.3	9890
0.3-0.4	13550
0.4-0.5	2536
0.5-0.6	2070
0.6-0.7	778
0.7-0.8	14
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	0.8457	NPC285923
Intermediate Similarity	0.7451	NPC202812
Intermediate Similarity	0.7281	NPC147983
Intermediate Similarity	0.7281	NPC177996
Intermediate Similarity	0.7222	NPC153980
Intermediate Similarity	0.7222	NPC6865
Intermediate Similarity	0.7176	NPC72956
Intermediate Similarity	0.7157	NPC292265
Intermediate Similarity	0.715	NPC243850
Intermediate Similarity	0.7103	NPC471191
Intermediate Similarity	0.7071	NPC318183
Intermediate Similarity	0.7064	NPC471193
Intermediate Similarity	0.7064	NPC471194
Intermediate Similarity	0.7045	NPC471192
Intermediate Similarity	0.7	NPC472293
Remote Similarity	0.6991	NPC472538
Remote Similarity	0.6991	NPC471155
Remote Similarity	0.6959	NPC270241
Remote Similarity	0.6952	NPC220151
Remote Similarity	0.6952	NPC19692
Remote Similarity	0.6944	NPC225400
Remote Similarity	0.6919	NPC472116
Remote Similarity	0.6912	NPC470786
Remote Similarity	0.6905	NPC269886
Remote Similarity	0.6905	NPC247735
Remote Similarity	0.6905	NPC81802
Remote Similarity	0.6905	NPC472210
Remote Similarity	0.6905	NPC472295
Remote Similarity	0.6901	NPC472297
Remote Similarity	0.6901	NPC472296
Remote Similarity	0.6893	NPC476341
Remote Similarity	0.6875	NPC175474
Remote Similarity	0.6857	NPC472292
Remote Similarity	0.6845	NPC21429
Remote Similarity	0.6842	NPC314333
Remote Similarity	0.6837	NPC471944
Remote Similarity	0.682	NPC473376
Remote Similarity	0.6765	NPC474081
Remote Similarity	0.6746	NPC473815
Remote Similarity	0.6746	NPC472323
Remote Similarity	0.6744	NPC106118
Remote Similarity	0.6735	NPC74619
Remote Similarity	0.6732	NPC219336
Remote Similarity	0.6729	NPC472542
Remote Similarity	0.6729	NPC472541
Remote Similarity	0.6716	NPC475607
Remote Similarity	0.6714	NPC102338
Remote Similarity	0.6714	NPC63199
Remote Similarity	0.6714	NPC196251
Remote Similarity	0.6714	NPC111602
Remote Similarity	0.6711	NPC471197
Remote Similarity	0.6711	NPC220851
Remote Similarity	0.6699	NPC141612
Remote Similarity	0.6699	NPC17273
Remote Similarity	0.6699	NPC135601
Remote Similarity	0.6699	NPC235684
Remote Similarity	0.6698	NPC52557
Remote Similarity	0.6697	NPC295548
Remote Similarity	0.6683	NPC183662
Remote Similarity	0.6683	NPC14849
Remote Similarity	0.6683	NPC46895
Remote Similarity	0.6683	NPC217372
Remote Similarity	0.6683	NPC15573
Remote Similarity	0.6682	NPC329858
Remote Similarity	0.6682	NPC245916
Remote Similarity	0.6682	NPC98864
Remote Similarity	0.6682	NPC472539
Remote Similarity	0.6682	NPC472540
Remote Similarity	0.6682	NPC470787
Remote Similarity	0.6681	NPC471198
Remote Similarity	0.6667	NPC154478
Remote Similarity	0.6667	NPC248862
Remote Similarity	0.6667	NPC475594
Remote Similarity	0.6667	NPC241024
Remote Similarity	0.6652	NPC54744
Remote Similarity	0.6651	NPC316141
Remote Similarity	0.665	NPC475761
Remote Similarity	0.665	NPC84317
Remote Similarity	0.6636	NPC79129
Remote Similarity	0.6636	NPC249150
Remote Similarity	0.6636	NPC49196
Remote Similarity	0.6636	NPC81654
Remote Similarity	0.6636	NPC195461
Remote Similarity	0.6636	NPC313985
Remote Similarity	0.6635	NPC159125
Remote Similarity	0.6634	NPC267885
Remote Similarity	0.662	NPC50503
Remote Similarity	0.662	NPC55493
Remote Similarity	0.662	NPC102008
Remote Similarity	0.662	NPC248782
Remote Similarity	0.662	NPC474916
Remote Similarity	0.6618	NPC15840
Remote Similarity	0.6618	NPC475685
Remote Similarity	0.6617	NPC471130
Remote Similarity	0.6609	NPC229893
Remote Similarity	0.6609	NPC116622
Remote Similarity	0.6608	NPC248601
Remote Similarity	0.6605	NPC79356
Remote Similarity	0.6605	NPC102592
Remote Similarity	0.6604	NPC472112
Remote Similarity	0.6603	NPC470003
Remote Similarity	0.6603	NPC203635
Remote Similarity	0.6593	NPC62995
Remote Similarity	0.6592	NPC234999
Remote Similarity	0.6591	NPC314648
Remote Similarity	0.6589	NPC267343
Remote Similarity	0.6588	NPC278434
Remote Similarity	0.6587	NPC113626
Remote Similarity	0.6585	NPC110500
Remote Similarity	0.6585	NPC149155
Remote Similarity	0.6585	NPC203468
Remote Similarity	0.6585	NPC328611
Remote Similarity	0.6578	NPC472291
Remote Similarity	0.6577	NPC285192
Remote Similarity	0.6577	NPC116555
Remote Similarity	0.6574	NPC473814
Remote Similarity	0.6574	NPC471199
Remote Similarity	0.6574	NPC78767
Remote Similarity	0.6571	NPC133003
Remote Similarity	0.657	NPC126709
Remote Similarity	0.657	NPC147298
Remote Similarity	0.657	NPC248041
Remote Similarity	0.657	NPC283219
Remote Similarity	0.657	NPC474041
Remote Similarity	0.657	NPC131450
Remote Similarity	0.657	NPC182057
Remote Similarity	0.6569	NPC6982
Remote Similarity	0.656	NPC312870
Remote Similarity	0.656	NPC294909
Remote Similarity	0.656	NPC128265
Remote Similarity	0.656	NPC254240
Remote Similarity	0.656	NPC214428
Remote Similarity	0.656	NPC199851
Remote Similarity	0.6558	NPC93390
Remote Similarity	0.6557	NPC321708
Remote Similarity	0.6557	NPC221873
Remote Similarity	0.6555	NPC243058
Remote Similarity	0.6553	NPC89987
Remote Similarity	0.655	NPC272174
Remote Similarity	0.6538	NPC88110
Remote Similarity	0.6538	NPC469896
Remote Similarity	0.6538	NPC73994
Remote Similarity	0.6538	NPC61011
Remote Similarity	0.6537	NPC64216
Remote Similarity	0.6533	NPC475778
Remote Similarity	0.6531	NPC471536
Remote Similarity	0.6526	NPC83111
Remote Similarity	0.6526	NPC154339
Remote Similarity	0.6524	NPC258480
Remote Similarity	0.6522	NPC14113
Remote Similarity	0.6522	NPC145885
Remote Similarity	0.6522	NPC84827
Remote Similarity	0.6517	NPC88970
Remote Similarity	0.6514	NPC103361
Remote Similarity	0.6505	NPC469938
Remote Similarity	0.6505	NPC469529
Remote Similarity	0.65	NPC57398
Remote Similarity	0.65	NPC162730
Remote Similarity	0.65	NPC474116
Remote Similarity	0.6498	NPC141454
Remote Similarity	0.6497	NPC117032
Remote Similarity	0.6495	NPC473763
Remote Similarity	0.6495	NPC117244
Remote Similarity	0.6491	NPC244425
Remote Similarity	0.6491	NPC15384
Remote Similarity	0.649	NPC55772
Remote Similarity	0.649	NPC256268
Remote Similarity	0.6488	NPC355
Remote Similarity	0.6486	NPC313345
Remote Similarity	0.6486	NPC315638
Remote Similarity	0.6486	NPC277350
Remote Similarity	0.6486	NPC314855
Remote Similarity	0.6486	NPC313796
Remote Similarity	0.6485	NPC113056
Remote Similarity	0.6485	NPC138293
Remote Similarity	0.6481	NPC157828
Remote Similarity	0.6481	NPC135950
Remote Similarity	0.6481	NPC195239
Remote Similarity	0.6476	NPC143533
Remote Similarity	0.6473	NPC171393
Remote Similarity	0.6473	NPC295452
Remote Similarity	0.6471	NPC78020
Remote Similarity	0.6468	NPC195457
Remote Similarity	0.6465	NPC472113
Remote Similarity	0.6462	NPC90415
Remote Similarity	0.6462	NPC478077
Remote Similarity	0.6459	NPC91179
Remote Similarity	0.6457	NPC315545
Remote Similarity	0.6457	NPC314297
Remote Similarity	0.6453	NPC157931
Remote Similarity	0.6452	NPC11445
Remote Similarity	0.645	NPC473317
Remote Similarity	0.645	NPC474896
Remote Similarity	0.6449	NPC324091
Remote Similarity	0.6447	NPC469928
Remote Similarity	0.6447	NPC476114
Remote Similarity	0.6447	NPC330009
Remote Similarity	0.6445	NPC207851
Remote Similarity	0.6445	NPC228835
Remote Similarity	0.6445	NPC477003

Drug Structure

NPD6486 OpenBabel08211710072D 51 54 0 0 1 0 0 0 0 0999 V2000 9.5109 -5.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5109 -4.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3769 -6.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3769 -4.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -4.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6449 -3.2976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6449 -3.2976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 -5.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3769 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3769 -7.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 -4.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5109 -2.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1090 -6.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 -2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6090 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6090 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6090 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6090 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6090 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5109 -7.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 -7.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1090 -7.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1090 -3.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 19 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 34 1 0 0 0 0 8 34 1 0 0 0 0 9 16 2 0 0 0 0 9 35 1 0 0 0 0 10 1 1 1 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 11 2 1 1 0 0 0 11 25 1 0 0 0 0 11 31 1 0 0 0 0 12 27 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 7 1 1 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 8 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 23 2 0 0 0 0 18 29 1 0 0 0 0 19 35 1 0 0 0 0 20 32 1 6 0 0 0 21 36 2 0 0 0 0 22 33 2 0 0 0 0 22 35 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 31 2 3 0 0 0 24 37 1 0 0 0 0 25 32 2 3 0 0 0 25 38 1 0 0 0 0 26 39 2 0 0 0 0 26 40 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 37 48 1 0 0 0 0 38 49 1 0 0 0 0 40 50 1 0 0 0 0 41 45 1 0 0 0 0 42 45 1 0 0 0 0 42 51 1 0 0 0 0 43 45 2 0 0 0 0 44 45 2 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	558.18
ALogP	-1.1631
MLogP	2.78
XLogP	3.26
HDA	11
HBD	4
Rotatable Bonds	16
TPSA	164.94
RO5 Violation	1