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.


  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

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