NPASS drugs

Drug Information

Drug ID:	NPD7282
Drug Name:	Lymecycline
Molecular Formula:	C29H38N4O10
Canonical SMILES:	N[C@H](C(=O)O)CCCCNCN=C(C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O)O
Standard InCHI:	InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1
Standard InCHIKey:	AHEVKYYGXVEWNO-UEPZRUIBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7282

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	217
0.1-0.2	950
0.2-0.3	2890
0.3-0.4	7749
0.4-0.5	7162
0.5-0.6	10358
0.6-0.7	1552
0.7-0.8	7
0.8-0.85	2
0.85-0.9	2
0.9-0.95	1
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
High Similarity	0.9253	NPC291305
High Similarity	0.8994	NPC295531
High Similarity	0.8771	NPC469973
Intermediate Similarity	0.8466	NPC39528
Intermediate Similarity	0.829	NPC96730
Intermediate Similarity	0.7857	NPC317727
Intermediate Similarity	0.7182	NPC476444
Intermediate Similarity	0.715	NPC313582
Intermediate Similarity	0.7073	NPC42286
Intermediate Similarity	0.7064	NPC252156
Intermediate Similarity	0.705	NPC329790
Intermediate Similarity	0.7015	NPC209865
Remote Similarity	0.6986	NPC314941
Remote Similarity	0.6967	NPC315889
Remote Similarity	0.6957	NPC313274
Remote Similarity	0.6943	NPC314693
Remote Similarity	0.6935	NPC68967
Remote Similarity	0.6923	NPC297322
Remote Similarity	0.6919	NPC73555
Remote Similarity	0.6898	NPC280753
Remote Similarity	0.6898	NPC44378
Remote Similarity	0.6897	NPC453583
Remote Similarity	0.6897	NPC475336
Remote Similarity	0.6897	NPC473300
Remote Similarity	0.6892	NPC314987
Remote Similarity	0.6884	NPC315253
Remote Similarity	0.6875	NPC477551
Remote Similarity	0.6872	NPC314946
Remote Similarity	0.6869	NPC170302
Remote Similarity	0.6869	NPC475564
Remote Similarity	0.6869	NPC475409
Remote Similarity	0.6863	NPC67246
Remote Similarity	0.6863	NPC33372
Remote Similarity	0.6845	NPC94781
Remote Similarity	0.6842	NPC476662
Remote Similarity	0.6814	NPC471754
Remote Similarity	0.6814	NPC317882
Remote Similarity	0.6794	NPC261012
Remote Similarity	0.6794	NPC109403
Remote Similarity	0.6794	NPC476661
Remote Similarity	0.6794	NPC314738
Remote Similarity	0.6792	NPC246303
Remote Similarity	0.6788	NPC15506
Remote Similarity	0.6788	NPC61004
Remote Similarity	0.6782	NPC288854
Remote Similarity	0.6779	NPC477550
Remote Similarity	0.6779	NPC477552
Remote Similarity	0.6769	NPC276506
Remote Similarity	0.6768	NPC473546
Remote Similarity	0.6766	NPC477816
Remote Similarity	0.6763	NPC321072
Remote Similarity	0.6763	NPC242662
Remote Similarity	0.6763	NPC191193
Remote Similarity	0.6763	NPC215892
Remote Similarity	0.6762	NPC316164
Remote Similarity	0.6754	NPC17160
Remote Similarity	0.6754	NPC313720
Remote Similarity	0.6737	NPC205918
Remote Similarity	0.6733	NPC132751
Remote Similarity	0.6732	NPC306001
Remote Similarity	0.6732	NPC275170
Remote Similarity	0.6732	NPC471629
Remote Similarity	0.6732	NPC206211
Remote Similarity	0.6732	NPC473400
Remote Similarity	0.6732	NPC324251
Remote Similarity	0.6731	NPC208553
Remote Similarity	0.6731	NPC281629
Remote Similarity	0.6731	NPC181964
Remote Similarity	0.6731	NPC471606
Remote Similarity	0.673	NPC286135
Remote Similarity	0.672	NPC2672
Remote Similarity	0.6718	NPC101207
Remote Similarity	0.6717	NPC196243
Remote Similarity	0.6715	NPC469816
Remote Similarity	0.6715	NPC469815
Remote Similarity	0.6704	NPC58685
Remote Similarity	0.6703	NPC238108
Remote Similarity	0.6699	NPC316412
Remote Similarity	0.6699	NPC473558
Remote Similarity	0.6699	NPC473490
Remote Similarity	0.6699	NPC196231
Remote Similarity	0.6699	NPC315351
Remote Similarity	0.6699	NPC83019
Remote Similarity	0.6685	NPC225243
Remote Similarity	0.6684	NPC274198
Remote Similarity	0.6684	NPC315520
Remote Similarity	0.6684	NPC198254
Remote Similarity	0.6683	NPC315406
Remote Similarity	0.6683	NPC61332
Remote Similarity	0.6683	NPC240130
Remote Similarity	0.6682	NPC314596
Remote Similarity	0.6667	NPC470479
Remote Similarity	0.6667	NPC475544
Remote Similarity	0.6667	NPC328649
Remote Similarity	0.6652	NPC211215
Remote Similarity	0.6651	NPC204580
Remote Similarity	0.665	NPC70340
Remote Similarity	0.6648	NPC472308
Remote Similarity	0.6648	NPC3224
Remote Similarity	0.6648	NPC231774
Remote Similarity	0.6648	NPC1991
Remote Similarity	0.6635	NPC289223
Remote Similarity	0.6635	NPC471031
Remote Similarity	0.6635	NPC472392
Remote Similarity	0.6635	NPC469689
Remote Similarity	0.6634	NPC162694
Remote Similarity	0.6634	NPC124626
Remote Similarity	0.6632	NPC120171
Remote Similarity	0.6631	NPC29932
Remote Similarity	0.6629	NPC278928
Remote Similarity	0.662	NPC46990
Remote Similarity	0.6617	NPC313708
Remote Similarity	0.6616	NPC329647
Remote Similarity	0.6616	NPC470735
Remote Similarity	0.6615	NPC304074
Remote Similarity	0.6615	NPC471771
Remote Similarity	0.6615	NPC290755
Remote Similarity	0.6614	NPC10842
Remote Similarity	0.6613	NPC474300
Remote Similarity	0.6612	NPC305060
Remote Similarity	0.661	NPC471530
Remote Similarity	0.6606	NPC284236
Remote Similarity	0.6606	NPC316368
Remote Similarity	0.6604	NPC472391
Remote Similarity	0.6603	NPC125924
Remote Similarity	0.6602	NPC471623
Remote Similarity	0.6602	NPC283207
Remote Similarity	0.6598	NPC471968
Remote Similarity	0.6598	NPC313299
Remote Similarity	0.6595	NPC220496
Remote Similarity	0.6595	NPC37992
Remote Similarity	0.6595	NPC241349
Remote Similarity	0.6595	NPC32749
Remote Similarity	0.6595	NPC147542
Remote Similarity	0.6595	NPC327916
Remote Similarity	0.6595	NPC42262
Remote Similarity	0.6592	NPC326966
Remote Similarity	0.6587	NPC94499
Remote Similarity	0.6585	NPC94862
Remote Similarity	0.6582	NPC209463
Remote Similarity	0.658	NPC218870
Remote Similarity	0.658	NPC470408
Remote Similarity	0.658	NPC469243
Remote Similarity	0.658	NPC182921
Remote Similarity	0.658	NPC474824
Remote Similarity	0.6578	NPC476473
Remote Similarity	0.6571	NPC36607
Remote Similarity	0.6566	NPC328494
Remote Similarity	0.6564	NPC223207
Remote Similarity	0.6562	NPC478008
Remote Similarity	0.6561	NPC478047
Remote Similarity	0.6561	NPC314914
Remote Similarity	0.6561	NPC136878
Remote Similarity	0.6561	NPC478046
Remote Similarity	0.6561	NPC180210
Remote Similarity	0.6561	NPC321226
Remote Similarity	0.6561	NPC285122
Remote Similarity	0.6561	NPC328856
Remote Similarity	0.6559	NPC471444
Remote Similarity	0.6559	NPC257003
Remote Similarity	0.6558	NPC475768
Remote Similarity	0.6558	NPC80472
Remote Similarity	0.6557	NPC48202
Remote Similarity	0.6557	NPC472375
Remote Similarity	0.6557	NPC272268
Remote Similarity	0.6557	NPC108487
Remote Similarity	0.6557	NPC133775
Remote Similarity	0.6554	NPC306765
Remote Similarity	0.6553	NPC327699
Remote Similarity	0.655	NPC477115
Remote Similarity	0.6548	NPC280022
Remote Similarity	0.6548	NPC66490
Remote Similarity	0.6546	NPC314257
Remote Similarity	0.6546	NPC156348
Remote Similarity	0.6546	NPC3449
Remote Similarity	0.6546	NPC471456
Remote Similarity	0.6545	NPC473580
Remote Similarity	0.6543	NPC103910
Remote Similarity	0.6542	NPC289383
Remote Similarity	0.6541	NPC299405
Remote Similarity	0.6541	NPC111422
Remote Similarity	0.6541	NPC306835
Remote Similarity	0.6541	NPC13696
Remote Similarity	0.6541	NPC29771
Remote Similarity	0.6541	NPC256463
Remote Similarity	0.6541	NPC216312
Remote Similarity	0.6541	NPC471602
Remote Similarity	0.6541	NPC476477
Remote Similarity	0.6538	NPC6913
Remote Similarity	0.6538	NPC288089
Remote Similarity	0.6536	NPC34414
Remote Similarity	0.6536	NPC146647
Remote Similarity	0.6534	NPC310540
Remote Similarity	0.6533	NPC12890
Remote Similarity	0.6533	NPC54661
Remote Similarity	0.6533	NPC475532
Remote Similarity	0.6533	NPC163924
Remote Similarity	0.6524	NPC477639
Remote Similarity	0.6522	NPC471452
Remote Similarity	0.6522	NPC245923

Drug Structure

NPD7282 OpenBabel08211711362D 53 56 0 0 1 0 0 0 0 0999 V2000 1.8578 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -2.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.9825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8067 -3.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2542 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -1.4737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5525 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6575 -4.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -1.4737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9558 -4.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -1.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -2.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -3.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6575 -5.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -5.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 -3.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -2.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -2.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -5.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -2.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 2.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 9 17 2 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 1 0 0 0 15 21 1 0 0 0 0 15 29 1 1 0 0 0 16 8 1 6 0 0 0 16 27 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 6 0 0 0 22 35 2 0 0 0 0 23 36 1 0 0 0 0 24 29 1 0 0 0 0 24 37 1 0 0 0 0 25 29 1 0 0 0 0 25 38 2 0 0 0 0 26 32 2 3 0 0 0 26 39 1 0 0 0 0 27 40 2 0 0 0 0 27 41 1 0 0 0 0 28 1 1 6 0 0 0 28 42 1 0 0 0 0 29 43 1 6 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 34 47 1 0 0 0 0 36 48 1 0 0 0 0 37 49 1 0 0 0 0 39 50 1 0 0 0 0 41 51 1 0 0 0 0 42 52 1 0 0 0 0 43 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000881
DrugBank	DB00256
ChEMBL	CHEMBL2103929
IUPHAR/BPS
PharmaGKB	PA164747190
KEGG Drug	D06884
PubChem CID
ChEBI	59040
CAS Number	992-21-2

Drug Properties

Molecular Weight	602.26
ALogP	-6.3371
MLogP	3.11
XLogP	-1.995
HDA	13
HBD	9
Rotatable Bonds	21
TPSA	246.47
RO5 Violation	2