NPASS drugs

Drug Information

Drug ID:	NPD4914
Drug Name:	Meclocycline Sulfosalicylate
Molecular Formula:	C22H21ClN2O8.C7H6O6S
Canonical SMILES:	O[C@H]1[C@H]2C(=C([C@]3([C@@H]1[C@H](N(C)C)C(=C(C3=O)C(=N)O)O)O)O)C(=O)c1c(C2=C)c(Cl)ccc1O.OC(=O)c1cc(ccc1O)S(=O)(=O)O
Standard InCHI:	InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1
Standard InCHIKey:	FYSVKUUNXYGFLA-CCHMMTNSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4914

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	209
0.1-0.2	1052
0.2-0.3	2980
0.3-0.4	8157
0.4-0.5	7263
0.5-0.6	10077
0.6-0.7	1144
0.7-0.8	3
0.8-0.85	0
0.85-0.9	2
0.9-0.95	2
0.95-1	1

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	0.9669	NPC96730
High Similarity	0.9448	NPC39528
High Similarity	0.9153	NPC469973
High Similarity	0.895	NPC295531
High Similarity	0.8674	NPC291305
Intermediate Similarity	0.7739	NPC317727
Intermediate Similarity	0.7024	NPC264938
Intermediate Similarity	0.7019	NPC313274
Remote Similarity	0.6971	NPC42286
Remote Similarity	0.6939	NPC12890
Remote Similarity	0.6887	NPC314941
Remote Similarity	0.6869	NPC315889
Remote Similarity	0.686	NPC289223
Remote Similarity	0.6837	NPC314693
Remote Similarity	0.6825	NPC68967
Remote Similarity	0.6809	NPC285122
Remote Similarity	0.6809	NPC136878
Remote Similarity	0.6791	NPC29932
Remote Similarity	0.6789	NPC44378
Remote Similarity	0.6789	NPC280753
Remote Similarity	0.6788	NPC314257
Remote Similarity	0.678	NPC329790
Remote Similarity	0.6777	NPC261012
Remote Similarity	0.6777	NPC109403
Remote Similarity	0.6777	NPC314738
Remote Similarity	0.6776	NPC305060
Remote Similarity	0.6768	NPC470735
Remote Similarity	0.6768	NPC329647
Remote Similarity	0.6755	NPC170055
Remote Similarity	0.6748	NPC209865
Remote Similarity	0.6737	NPC94781
Remote Similarity	0.6719	NPC205918
Remote Similarity	0.6715	NPC473300
Remote Similarity	0.6715	NPC475336
Remote Similarity	0.6715	NPC453583
Remote Similarity	0.6702	NPC300684
Remote Similarity	0.6702	NPC79627
Remote Similarity	0.6702	NPC218866
Remote Similarity	0.6702	NPC84568
Remote Similarity	0.6702	NPC48130
Remote Similarity	0.6701	NPC101207
Remote Similarity	0.6685	NPC17843
Remote Similarity	0.6685	NPC110609
Remote Similarity	0.6685	NPC242358
Remote Similarity	0.6685	NPC246693
Remote Similarity	0.6683	NPC474857
Remote Similarity	0.6683	NPC33372
Remote Similarity	0.6683	NPC67246
Remote Similarity	0.6682	NPC315351
Remote Similarity	0.6682	NPC316412
Remote Similarity	0.6667	NPC316164
Remote Similarity	0.6667	NPC280497
Remote Similarity	0.6649	NPC112816
Remote Similarity	0.6649	NPC173980
Remote Similarity	0.6649	NPC143898
Remote Similarity	0.6635	NPC471754
Remote Similarity	0.6635	NPC317882
Remote Similarity	0.663	NPC315275
Remote Similarity	0.6615	NPC68727
Remote Similarity	0.6614	NPC476444
Remote Similarity	0.661	NPC74507
Remote Similarity	0.661	NPC234890
Remote Similarity	0.6599	NPC470559
Remote Similarity	0.6596	NPC85310
Remote Similarity	0.6596	NPC469520
Remote Similarity	0.6594	NPC316461
Remote Similarity	0.6593	NPC252156
Remote Similarity	0.6592	NPC313582
Remote Similarity	0.659	NPC314596
Remote Similarity	0.6588	NPC215892
Remote Similarity	0.6588	NPC321072
Remote Similarity	0.6588	NPC242662
Remote Similarity	0.6588	NPC191193
Remote Similarity	0.6585	NPC477816
Remote Similarity	0.6564	NPC218870
Remote Similarity	0.6564	NPC474824
Remote Similarity	0.6564	NPC470408
Remote Similarity	0.6564	NPC182921
Remote Similarity	0.6561	NPC315253
Remote Similarity	0.6557	NPC181964
Remote Similarity	0.6557	NPC208553
Remote Similarity	0.6557	NPC471606
Remote Similarity	0.6556	NPC247250
Remote Similarity	0.6556	NPC767
Remote Similarity	0.6555	NPC191606
Remote Similarity	0.6555	NPC70340
Remote Similarity	0.6555	NPC473400
Remote Similarity	0.6555	NPC206211
Remote Similarity	0.6555	NPC470103
Remote Similarity	0.6555	NPC306001
Remote Similarity	0.6555	NPC324251
Remote Similarity	0.6555	NPC275170
Remote Similarity	0.6555	NPC471629
Remote Similarity	0.6552	NPC470580
Remote Similarity	0.6552	NPC328287
Remote Similarity	0.655	NPC470081
Remote Similarity	0.6544	NPC314946
Remote Similarity	0.6543	NPC297322
Remote Similarity	0.6542	NPC108487
Remote Similarity	0.6542	NPC313541
Remote Similarity	0.6537	NPC264922
Remote Similarity	0.6533	NPC472405
Remote Similarity	0.6531	NPC3449
Remote Similarity	0.6528	NPC120171
Remote Similarity	0.6526	NPC473558
Remote Similarity	0.6526	NPC103910
Remote Similarity	0.6526	NPC477409
Remote Similarity	0.6518	NPC316368
Remote Similarity	0.6518	NPC284236
Remote Similarity	0.6517	NPC54661
Remote Similarity	0.6517	NPC163924
Remote Similarity	0.6513	NPC51824
Remote Similarity	0.6513	NPC268992
Remote Similarity	0.6513	NPC470340
Remote Similarity	0.6513	NPC470337
Remote Similarity	0.6513	NPC478220
Remote Similarity	0.6513	NPC470338
Remote Similarity	0.6513	NPC113608
Remote Similarity	0.6505	NPC238108
Remote Similarity	0.6503	NPC58685
Remote Similarity	0.6502	NPC315406
Remote Similarity	0.65	NPC471530
Remote Similarity	0.65	NPC245122
Remote Similarity	0.6497	NPC313299
Remote Similarity	0.6497	NPC474861
Remote Similarity	0.6497	NPC470564
Remote Similarity	0.6497	NPC472623
Remote Similarity	0.6485	NPC131078
Remote Similarity	0.6485	NPC227778
Remote Similarity	0.6482	NPC209463
Remote Similarity	0.6482	NPC284495
Remote Similarity	0.6481	NPC286135
Remote Similarity	0.648	NPC474621
Remote Similarity	0.648	NPC205172
Remote Similarity	0.648	NPC312482
Remote Similarity	0.648	NPC472211
Remote Similarity	0.648	NPC474622
Remote Similarity	0.648	NPC155686
Remote Similarity	0.648	NPC209393
Remote Similarity	0.6479	NPC36607
Remote Similarity	0.6477	NPC470479
Remote Similarity	0.6474	NPC199936
Remote Similarity	0.6473	NPC478047
Remote Similarity	0.6473	NPC180210
Remote Similarity	0.6473	NPC314914
Remote Similarity	0.6473	NPC478046
Remote Similarity	0.6473	NPC328856
Remote Similarity	0.6473	NPC321226
Remote Similarity	0.6465	NPC472404
Remote Similarity	0.6465	NPC208651
Remote Similarity	0.6465	NPC206641
Remote Similarity	0.6465	NPC29552
Remote Similarity	0.6465	NPC133775
Remote Similarity	0.6465	NPC472392
Remote Similarity	0.6462	NPC470100
Remote Similarity	0.6456	NPC19056
Remote Similarity	0.6456	NPC470583
Remote Similarity	0.6455	NPC257003
Remote Similarity	0.6453	NPC473094
Remote Similarity	0.6452	NPC471201
Remote Similarity	0.645	NPC316457
Remote Similarity	0.6449	NPC473490
Remote Similarity	0.6449	NPC83019
Remote Similarity	0.6447	NPC478230
Remote Similarity	0.6447	NPC69043
Remote Similarity	0.6447	NPC82190
Remote Similarity	0.6447	NPC192219
Remote Similarity	0.6447	NPC174599
Remote Similarity	0.6444	NPC231774
Remote Similarity	0.6444	NPC306765
Remote Similarity	0.6444	NPC3224
Remote Similarity	0.6444	NPC1991
Remote Similarity	0.6443	NPC478219
Remote Similarity	0.644	NPC469856
Remote Similarity	0.644	NPC244691
Remote Similarity	0.644	NPC469854
Remote Similarity	0.644	NPC471906
Remote Similarity	0.6439	NPC270027
Remote Similarity	0.6439	NPC313708
Remote Similarity	0.6436	NPC477408
Remote Similarity	0.6436	NPC472049
Remote Similarity	0.6436	NPC114620
Remote Similarity	0.6436	NPC103337
Remote Similarity	0.6435	NPC472391
Remote Similarity	0.6432	NPC314795
Remote Similarity	0.6432	NPC473371
Remote Similarity	0.6429	NPC474534
Remote Similarity	0.6429	NPC471623
Remote Similarity	0.6429	NPC278928
Remote Similarity	0.6429	NPC34414
Remote Similarity	0.6429	NPC180944
Remote Similarity	0.6429	NPC474533
Remote Similarity	0.6429	NPC146647
Remote Similarity	0.6429	NPC478048
Remote Similarity	0.6425	NPC310540
Remote Similarity	0.6425	NPC152525
Remote Similarity	0.6425	NPC68756
Remote Similarity	0.6422	NPC473096
Remote Similarity	0.6422	NPC473095
Remote Similarity	0.6421	NPC248068

Drug Structure

NPD4914 OpenBabel08211706322D 57 60 0 0 1 0 0 0 0 0999 V2000 7.2707 -0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8098 -2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8098 -3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9634 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9634 -3.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1171 -2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -2.4545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1171 -3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -2.4545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8854 -1.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2707 -3.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -1.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0390 -2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -3.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -3.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -3.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -3.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9634 -0.9886 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -3.4318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -0.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9634 -4.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -4.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -0.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -4.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -5.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -4.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -4.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3098 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3098 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3098 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8098 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3098 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8098 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8098 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8098 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3098 -4.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8098 -3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8098 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8098 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8098 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8098 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8098 -5.3864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -2.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -5.3864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -5.3864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -4.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3098 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3098 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6758 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 10 6 1 6 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 6 0 0 0 15 18 1 0 0 0 0 15 25 1 1 0 0 0 16 27 2 0 0 0 0 17 28 1 1 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 31 2 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 1 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 47 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 55 1 0 0 0 0 43 56 1 0 0 0 0 44 47 1 0 0 0 0 44 57 1 0 0 0 0 45 47 2 0 0 0 0 46 47 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	476.10
ALogP	-1.9206
MLogP	2.67
XLogP	0.581
HDA	9
HBD	7
Rotatable Bonds	11
TPSA	182.61
RO5 Violation	1