NPASS drugs

Drug Information

Drug ID:	NPD6807
Drug Name:	TP-434; Eravacycline
Molecular Formula:	C27H31FN4O8
Canonical SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(F)cc(c(c3C(=O)C1=C2O)O)N=C(CN1CCCC1)O)O)O)C
Standard InCHI:	InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34,36-37,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
Standard InCHIKey:	HLFSMUUOKPBTSM-ISIOAQNYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6807

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	266
0.1-0.2	1274
0.2-0.3	4466
0.3-0.4	8121
0.4-0.5	8571
0.5-0.6	7856
0.6-0.7	327
0.7-0.8	6
0.8-0.85	2
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	0.8646	NPC317727
Intermediate Similarity	0.8053	NPC291305
Intermediate Similarity	0.801	NPC469973
Intermediate Similarity	0.7846	NPC295531
Intermediate Similarity	0.75	NPC39528
Intermediate Similarity	0.7356	NPC96730
Intermediate Similarity	0.735	NPC288854
Intermediate Similarity	0.7214	NPC132751
Intermediate Similarity	0.7122	NPC70340
Remote Similarity	0.6965	NPC474815
Remote Similarity	0.6884	NPC133156
Remote Similarity	0.6796	NPC477391
Remote Similarity	0.6783	NPC227033
Remote Similarity	0.6716	NPC112336
Remote Similarity	0.6716	NPC474814
Remote Similarity	0.6702	NPC476444
Remote Similarity	0.6667	NPC477392
Remote Similarity	0.6667	NPC475983
Remote Similarity	0.6667	NPC315934
Remote Similarity	0.6639	NPC317567
Remote Similarity	0.6638	NPC477394
Remote Similarity	0.6596	NPC313720
Remote Similarity	0.6596	NPC17160
Remote Similarity	0.6584	NPC471778
Remote Similarity	0.6569	NPC95412
Remote Similarity	0.6537	NPC285254
Remote Similarity	0.6509	NPC471195
Remote Similarity	0.6509	NPC471196
Remote Similarity	0.6509	NPC470480
Remote Similarity	0.65	NPC199737
Remote Similarity	0.6481	NPC316282
Remote Similarity	0.6473	NPC126515
Remote Similarity	0.6473	NPC472331
Remote Similarity	0.6473	NPC274002
Remote Similarity	0.6471	NPC83241
Remote Similarity	0.6463	NPC185172
Remote Similarity	0.6458	NPC297322
Remote Similarity	0.6452	NPC265642
Remote Similarity	0.6452	NPC138615
Remote Similarity	0.6452	NPC218733
Remote Similarity	0.6452	NPC132874
Remote Similarity	0.6449	NPC196231
Remote Similarity	0.6443	NPC315829
Remote Similarity	0.6438	NPC214368
Remote Similarity	0.6435	NPC170333
Remote Similarity	0.6429	NPC124086
Remote Similarity	0.6429	NPC25961
Remote Similarity	0.6422	NPC314693
Remote Similarity	0.6418	NPC476231
Remote Similarity	0.6413	NPC100573
Remote Similarity	0.6413	NPC207873
Remote Similarity	0.6409	NPC1464
Remote Similarity	0.6407	NPC251071
Remote Similarity	0.6404	NPC246658
Remote Similarity	0.6398	NPC313886
Remote Similarity	0.6396	NPC68967
Remote Similarity	0.639	NPC126676
Remote Similarity	0.639	NPC469671
Remote Similarity	0.6388	NPC314817
Remote Similarity	0.6388	NPC316297
Remote Similarity	0.6388	NPC66191
Remote Similarity	0.6379	NPC473667
Remote Similarity	0.6376	NPC316368
Remote Similarity	0.6376	NPC284236
Remote Similarity	0.6373	NPC323798
Remote Similarity	0.6368	NPC471513
Remote Similarity	0.6368	NPC478075
Remote Similarity	0.6368	NPC473458
Remote Similarity	0.6364	NPC472330
Remote Similarity	0.6364	NPC472329
Remote Similarity	0.6364	NPC39822
Remote Similarity	0.6337	NPC289776
Remote Similarity	0.6337	NPC133470
Remote Similarity	0.6337	NPC191863
Remote Similarity	0.6335	NPC472243
Remote Similarity	0.6335	NPC181526
Remote Similarity	0.6332	NPC328856
Remote Similarity	0.6332	NPC293151
Remote Similarity	0.6332	NPC321226
Remote Similarity	0.6332	NPC180210
Remote Similarity	0.6332	NPC314914
Remote Similarity	0.6332	NPC478046
Remote Similarity	0.6332	NPC478047
Remote Similarity	0.6326	NPC92803
Remote Similarity	0.6316	NPC190401
Remote Similarity	0.6316	NPC239763
Remote Similarity	0.6314	NPC477397
Remote Similarity	0.6304	NPC313582
Remote Similarity	0.63	NPC470482
Remote Similarity	0.63	NPC470481
Remote Similarity	0.6298	NPC471743
Remote Similarity	0.6293	NPC101207
Remote Similarity	0.6293	NPC7560
Remote Similarity	0.6293	NPC121069
Remote Similarity	0.629	NPC469732
Remote Similarity	0.6288	NPC478048
Remote Similarity	0.6287	NPC316065
Remote Similarity	0.6287	NPC289905
Remote Similarity	0.628	NPC225381
Remote Similarity	0.6277	NPC288110
Remote Similarity	0.6277	NPC222046
Remote Similarity	0.627	NPC282346
Remote Similarity	0.6268	NPC315406
Remote Similarity	0.6267	NPC90185
Remote Similarity	0.6266	NPC106593
Remote Similarity	0.6261	NPC191088
Remote Similarity	0.6261	NPC3214
Remote Similarity	0.6261	NPC268393
Remote Similarity	0.6261	NPC298840
Remote Similarity	0.6261	NPC13599
Remote Similarity	0.6261	NPC303384
Remote Similarity	0.6256	NPC73555
Remote Similarity	0.6256	NPC9894
Remote Similarity	0.6255	NPC477395
Remote Similarity	0.625	NPC453583
Remote Similarity	0.625	NPC475336
Remote Similarity	0.625	NPC473300
Remote Similarity	0.625	NPC170101
Remote Similarity	0.625	NPC471754
Remote Similarity	0.625	NPC238108
Remote Similarity	0.625	NPC140311
Remote Similarity	0.625	NPC317882
Remote Similarity	0.6245	NPC209981
Remote Similarity	0.6239	NPC51388
Remote Similarity	0.6233	NPC18890
Remote Similarity	0.6229	NPC13249
Remote Similarity	0.6227	NPC293624
Remote Similarity	0.6227	NPC17677
Remote Similarity	0.6225	NPC189116
Remote Similarity	0.6224	NPC478039
Remote Similarity	0.6223	NPC253314
Remote Similarity	0.6223	NPC118189
Remote Similarity	0.6221	NPC67246
Remote Similarity	0.6221	NPC33372
Remote Similarity	0.622	NPC132385
Remote Similarity	0.6211	NPC474366
Remote Similarity	0.6207	NPC279589
Remote Similarity	0.6205	NPC473422
Remote Similarity	0.6204	NPC474059
Remote Similarity	0.6193	NPC2672
Remote Similarity	0.6193	NPC78284
Remote Similarity	0.619	NPC474081
Remote Similarity	0.619	NPC256935
Remote Similarity	0.6186	NPC472241
Remote Similarity	0.6183	NPC45048
Remote Similarity	0.6175	NPC324251
Remote Similarity	0.6175	NPC275170
Remote Similarity	0.6175	NPC471629
Remote Similarity	0.6175	NPC206211
Remote Similarity	0.6175	NPC473400
Remote Similarity	0.6175	NPC306001
Remote Similarity	0.6174	NPC176113
Remote Similarity	0.6174	NPC298449
Remote Similarity	0.6173	NPC472242
Remote Similarity	0.6173	NPC41501
Remote Similarity	0.6171	NPC313274
Remote Similarity	0.6165	NPC328649
Remote Similarity	0.6164	NPC289223
Remote Similarity	0.6164	NPC134702
Remote Similarity	0.6164	NPC182853
Remote Similarity	0.6158	NPC96160
Remote Similarity	0.6158	NPC4331
Remote Similarity	0.6157	NPC305542
Remote Similarity	0.6154	NPC76478
Remote Similarity	0.6151	NPC474701
Remote Similarity	0.615	NPC212123
Remote Similarity	0.615	NPC272375
Remote Similarity	0.6146	NPC204867
Remote Similarity	0.6143	NPC471489
Remote Similarity	0.6143	NPC129624
Remote Similarity	0.6143	NPC475607
Remote Similarity	0.6138	NPC208522
Remote Similarity	0.6137	NPC223590
Remote Similarity	0.6136	NPC191193
Remote Similarity	0.6136	NPC108847
Remote Similarity	0.6136	NPC242662
Remote Similarity	0.6136	NPC321072
Remote Similarity	0.6136	NPC470023
Remote Similarity	0.6136	NPC215892
Remote Similarity	0.6135	NPC33507
Remote Similarity	0.6132	NPC475564
Remote Similarity	0.6132	NPC170302
Remote Similarity	0.6132	NPC313708
Remote Similarity	0.6132	NPC475409
Remote Similarity	0.6131	NPC241392
Remote Similarity	0.613	NPC114468
Remote Similarity	0.6129	NPC209865
Remote Similarity	0.6129	NPC270515
Remote Similarity	0.6129	NPC5630
Remote Similarity	0.6126	NPC42286
Remote Similarity	0.6124	NPC54661
Remote Similarity	0.6124	NPC12890
Remote Similarity	0.6124	NPC163924
Remote Similarity	0.6121	NPC473837
Remote Similarity	0.6121	NPC298339
Remote Similarity	0.6119	NPC470485
Remote Similarity	0.6119	NPC203972
Remote Similarity	0.6116	NPC97086
Remote Similarity	0.6116	NPC154922
Remote Similarity	0.6116	NPC286135

Drug Structure

NPD6807 OpenBabel08211710072D 47 51 0 0 1 0 0 0 0 0999 V2000 -1.6987 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1966 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 -2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5403 -1.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 -2.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.9808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3975 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2469 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -1.4712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2469 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 0.4904 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 4.2469 -2.4519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 1.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 0.4904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -2.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6443 -1.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6443 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 2.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 1.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4937 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 1.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -0.9808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 0.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 7 1 1 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 20 1 0 0 0 0 13 27 1 1 0 0 0 14 28 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 30 2 3 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 6 0 0 0 21 34 1 0 0 0 0 22 35 2 0 0 0 0 23 36 1 0 0 0 0 24 27 1 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 38 2 0 0 0 0 26 29 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 6 0 0 0 29 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009127
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	558.21
ALogP	-2.801
MLogP	3
XLogP	1.271
HDA	11
HBD	7
Rotatable Bonds	14
TPSA	198.21
RO5 Violation	2