NPASS drugs

Drug Information

Drug ID:	NPD7292
Drug Name:	Tigecycline
Molecular Formula:	C29H39N5O8
Canonical SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)N=C(CNC(C)(C)C)O)N(C)C)O)O)C
Standard InCHI:	InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
Standard InCHIKey:	FPZLLRFZJZRHSY-HJYUBDRYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7292

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	305
0.1-0.2	1446
0.2-0.3	5858
0.3-0.4	7497
0.4-0.5	10701
0.5-0.6	4748
0.6-0.7	329
0.7-0.8	5
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8923	NPC317727
Intermediate Similarity	0.7612	NPC291305
Intermediate Similarity	0.7574	NPC469973
Intermediate Similarity	0.7427	NPC295531
Intermediate Similarity	0.7116	NPC39528
Intermediate Similarity	0.7	NPC133156
Remote Similarity	0.6986	NPC96730
Remote Similarity	0.6967	NPC288854
Remote Similarity	0.6961	NPC471778
Remote Similarity	0.6923	NPC474815
Remote Similarity	0.692	NPC17160
Remote Similarity	0.692	NPC313720
Remote Similarity	0.6845	NPC112336
Remote Similarity	0.6845	NPC474814
Remote Similarity	0.684	NPC132751
Remote Similarity	0.6835	NPC316282
Remote Similarity	0.6824	NPC477394
Remote Similarity	0.6774	NPC185172
Remote Similarity	0.6763	NPC126676
Remote Similarity	0.6763	NPC469671
Remote Similarity	0.6759	NPC70340
Remote Similarity	0.6711	NPC478075
Remote Similarity	0.6653	NPC285254
Remote Similarity	0.6634	NPC199737
Remote Similarity	0.6624	NPC473458
Remote Similarity	0.6605	NPC477391
Remote Similarity	0.6577	NPC265642
Remote Similarity	0.6577	NPC218733
Remote Similarity	0.6577	NPC132874
Remote Similarity	0.6577	NPC138615
Remote Similarity	0.6561	NPC170333
Remote Similarity	0.6557	NPC41501
Remote Similarity	0.6555	NPC471513
Remote Similarity	0.655	NPC25961
Remote Similarity	0.6545	NPC142385
Remote Similarity	0.6545	NPC45850
Remote Similarity	0.6542	NPC477112
Remote Similarity	0.6538	NPC288110
Remote Similarity	0.6533	NPC1464
Remote Similarity	0.653	NPC92803
Remote Similarity	0.6525	NPC251071
Remote Similarity	0.6523	NPC132385
Remote Similarity	0.6509	NPC471743
Remote Similarity	0.65	NPC477397
Remote Similarity	0.6489	NPC472330
Remote Similarity	0.6489	NPC472329
Remote Similarity	0.6485	NPC470480
Remote Similarity	0.6484	NPC5630
Remote Similarity	0.6483	NPC118189
Remote Similarity	0.6481	NPC476161
Remote Similarity	0.6477	NPC45048
Remote Similarity	0.6473	NPC475983
Remote Similarity	0.6468	NPC222046
Remote Similarity	0.6452	NPC208522
Remote Similarity	0.645	NPC9894
Remote Similarity	0.6439	NPC279589
Remote Similarity	0.6438	NPC298449
Remote Similarity	0.6438	NPC18890
Remote Similarity	0.6437	NPC72905
Remote Similarity	0.6437	NPC477395
Remote Similarity	0.6426	NPC182853
Remote Similarity	0.6416	NPC469732
Remote Similarity	0.6414	NPC76478
Remote Similarity	0.6414	NPC7560
Remote Similarity	0.6414	NPC472241
Remote Similarity	0.6414	NPC317567
Remote Similarity	0.6409	NPC471195
Remote Similarity	0.6409	NPC471196
Remote Similarity	0.6407	NPC474366
Remote Similarity	0.6406	NPC477392
Remote Similarity	0.6406	NPC315934
Remote Similarity	0.6405	NPC227033
Remote Similarity	0.64	NPC472242
Remote Similarity	0.6391	NPC477111
Remote Similarity	0.6389	NPC137353
Remote Similarity	0.6383	NPC293151
Remote Similarity	0.6368	NPC176113
Remote Similarity	0.6364	NPC183805
Remote Similarity	0.6356	NPC17677
Remote Similarity	0.6349	NPC13249
Remote Similarity	0.6347	NPC476250
Remote Similarity	0.6344	NPC214368
Remote Similarity	0.6344	NPC176371
Remote Similarity	0.6344	NPC136573
Remote Similarity	0.6344	NPC471489
Remote Similarity	0.6336	NPC269449
Remote Similarity	0.6335	NPC474059
Remote Similarity	0.6323	NPC78284
Remote Similarity	0.632	NPC100573
Remote Similarity	0.632	NPC207873
Remote Similarity	0.632	NPC270241
Remote Similarity	0.6316	NPC476231
Remote Similarity	0.6314	NPC469727
Remote Similarity	0.6313	NPC472243
Remote Similarity	0.6313	NPC472163
Remote Similarity	0.6311	NPC477516
Remote Similarity	0.6308	NPC95412
Remote Similarity	0.6304	NPC477113
Remote Similarity	0.6301	NPC291173
Remote Similarity	0.6296	NPC274002
Remote Similarity	0.6296	NPC472331
Remote Similarity	0.6296	NPC126515
Remote Similarity	0.6292	NPC51388
Remote Similarity	0.6287	NPC313582
Remote Similarity	0.6287	NPC134702
Remote Similarity	0.6286	NPC204867
Remote Similarity	0.6286	NPC189116
Remote Similarity	0.6284	NPC470317
Remote Similarity	0.6282	NPC305542
Remote Similarity	0.6282	NPC119722
Remote Similarity	0.6282	NPC127996
Remote Similarity	0.6279	NPC89549
Remote Similarity	0.6277	NPC472538
Remote Similarity	0.6277	NPC471155
Remote Similarity	0.6277	NPC212123
Remote Similarity	0.6275	NPC314702
Remote Similarity	0.6271	NPC469928
Remote Similarity	0.6271	NPC477110
Remote Similarity	0.627	NPC218388
Remote Similarity	0.6267	NPC303214
Remote Similarity	0.6266	NPC19175
Remote Similarity	0.6261	NPC313293
Remote Similarity	0.6256	NPC90358
Remote Similarity	0.6256	NPC107828
Remote Similarity	0.6256	NPC476444
Remote Similarity	0.6255	NPC114468
Remote Similarity	0.6255	NPC268223
Remote Similarity	0.6245	NPC49547
Remote Similarity	0.6245	NPC270515
Remote Similarity	0.6239	NPC218303
Remote Similarity	0.6239	NPC294375
Remote Similarity	0.6238	NPC289776
Remote Similarity	0.6238	NPC191863
Remote Similarity	0.6238	NPC133470
Remote Similarity	0.6235	NPC154922
Remote Similarity	0.6234	NPC225400
Remote Similarity	0.6234	NPC246140
Remote Similarity	0.6234	NPC195787
Remote Similarity	0.6231	NPC209981
Remote Similarity	0.623	NPC120239
Remote Similarity	0.6229	NPC2905
Remote Similarity	0.6229	NPC148391
Remote Similarity	0.6224	NPC473667
Remote Similarity	0.6216	NPC477998
Remote Similarity	0.6215	NPC83241
Remote Similarity	0.6213	NPC470481
Remote Similarity	0.6213	NPC470482
Remote Similarity	0.6211	NPC112752
Remote Similarity	0.6211	NPC311054
Remote Similarity	0.621	NPC6786
Remote Similarity	0.6209	NPC139506
Remote Similarity	0.6209	NPC292143
Remote Similarity	0.6208	NPC128476
Remote Similarity	0.6208	NPC253314
Remote Similarity	0.6207	NPC478039
Remote Similarity	0.6207	NPC222561
Remote Similarity	0.6207	NPC470786
Remote Similarity	0.6206	NPC477396
Remote Similarity	0.6204	NPC474701
Remote Similarity	0.6204	NPC316065
Remote Similarity	0.6204	NPC289905
Remote Similarity	0.6201	NPC232600
Remote Similarity	0.6201	NPC471512
Remote Similarity	0.6198	NPC141428
Remote Similarity	0.6197	NPC33507
Remote Similarity	0.6197	NPC124086
Remote Similarity	0.6195	NPC97100
Remote Similarity	0.6195	NPC473375
Remote Similarity	0.6194	NPC160113
Remote Similarity	0.6194	NPC476220
Remote Similarity	0.6192	NPC282346
Remote Similarity	0.619	NPC27904
Remote Similarity	0.619	NPC477393
Remote Similarity	0.6188	NPC323798
Remote Similarity	0.6186	NPC471741
Remote Similarity	0.6186	NPC30749
Remote Similarity	0.6185	NPC41679
Remote Similarity	0.6183	NPC478141
Remote Similarity	0.6182	NPC471742
Remote Similarity	0.618	NPC330683
Remote Similarity	0.618	NPC90185
Remote Similarity	0.618	NPC329567
Remote Similarity	0.6178	NPC470485
Remote Similarity	0.6176	NPC126556
Remote Similarity	0.6176	NPC246658
Remote Similarity	0.6176	NPC2672
Remote Similarity	0.6175	NPC473312
Remote Similarity	0.6175	NPC474081
Remote Similarity	0.6175	NPC113455
Remote Similarity	0.6175	NPC469451
Remote Similarity	0.617	NPC220241
Remote Similarity	0.617	NPC295479
Remote Similarity	0.6168	NPC314693
Remote Similarity	0.6167	NPC140311
Remote Similarity	0.6163	NPC478083
Remote Similarity	0.6161	NPC203628
Remote Similarity	0.6157	NPC237901
Remote Similarity	0.6157	NPC195788
Remote Similarity	0.6151	NPC473639
Remote Similarity	0.615	NPC21483

Drug Structure

NPD7292 OpenBabel08211711362D 50 53 0 0 1 0 0 0 0 0999 V2000 8.4999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9906 -1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4814 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -0.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.4722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2499 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -0.9815 0.0000 C 0 0 0 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 -3.4000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -1.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 0.4907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 0.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 8 1 1 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 29 1 1 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 32 2 3 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 6 0 0 0 22 36 1 0 0 0 0 23 37 2 0 0 0 0 24 38 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 0 0 0 0 26 29 1 0 0 0 0 26 40 2 0 0 0 0 27 30 2 0 0 0 0 27 41 1 0 0 0 0 28 31 1 0 0 0 0 29 42 1 6 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000880
DrugBank	DB00560
ChEMBL	CHEMBL376140
IUPHAR/BPS
PharmaGKB	PA164746412
KEGG Drug	D01079
PubChem CID
ChEBI	149836
CAS Number	220620-09-7

Drug Properties

Molecular Weight	585.28
ALogP	-1.9101
MLogP	3.22
XLogP	1.466
HDA	12
HBD	8
Rotatable Bonds	20
TPSA	210.24
RO5 Violation	2