Drug Information

Drug ID:  NPD5076
Drug Name:  Ertapenem Sodium
Molecular Formula:  C22H25N3O7S.Na
Canonical SMILES:  C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=Nc1cccc(c1)C(=O)O)[O-])O.[Na+]
Standard InCHI:  InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1
Standard InCHIKey:  ZXNAQFZBWUNWJM-HRXMHBOMSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5076

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
Intermediate Similarity 0.7569 NPC189116
Intermediate Similarity 0.7386 NPC13470
Intermediate Similarity 0.7341 NPC468984
Intermediate Similarity 0.7166 NPC315388
Remote Similarity 0.6949 NPC43477
Remote Similarity 0.6866 NPC478141
Remote Similarity 0.6791 NPC211525
Remote Similarity 0.6791 NPC153694
Remote Similarity 0.6776 NPC237649
Remote Similarity 0.6776 NPC300596
Remote Similarity 0.6762 NPC472538
Remote Similarity 0.6758 NPC259678
Remote Similarity 0.6755 NPC469901
Remote Similarity 0.6754 NPC182131
Remote Similarity 0.6753 NPC317362
Remote Similarity 0.6753 NPC318930
Remote Similarity 0.6732 NPC316282
Remote Similarity 0.6719 NPC473000
Remote Similarity 0.6714 NPC225400
Remote Similarity 0.6703 NPC314223
Remote Similarity 0.6702 NPC52059
Remote Similarity 0.6702 NPC470069
Remote Similarity 0.6685 NPC471680
Remote Similarity 0.6682 NPC470786
Remote Similarity 0.6682 NPC471155
Remote Similarity 0.6667 NPC326407
Remote Similarity 0.6667 NPC317725
Remote Similarity 0.6667 NPC63210
Remote Similarity 0.6667 NPC329731
Remote Similarity 0.6667 NPC243673
Remote Similarity 0.6667 NPC97380
Remote Similarity 0.6667 NPC148468
Remote Similarity 0.6667 NPC310403
Remote Similarity 0.6667 NPC4910
Remote Similarity 0.6667 NPC473815
Remote Similarity 0.6667 NPC263709
Remote Similarity 0.6651 NPC270241
Remote Similarity 0.6651 NPC471741
Remote Similarity 0.665 NPC475094
Remote Similarity 0.6649 NPC113056
Remote Similarity 0.6649 NPC138293
Remote Similarity 0.6636 NPC471197
Remote Similarity 0.6634 NPC59827
Remote Similarity 0.6634 NPC284706
Remote Similarity 0.6634 NPC184933
Remote Similarity 0.6633 NPC469900
Remote Similarity 0.6632 NPC27904
Remote Similarity 0.663 NPC283783
Remote Similarity 0.6616 NPC39822
Remote Similarity 0.6612 NPC311658
Remote Similarity 0.661 NPC253476
Remote Similarity 0.6606 NPC471198
Remote Similarity 0.6601 NPC471195
Remote Similarity 0.6601 NPC471196
Remote Similarity 0.6597 NPC472121
Remote Similarity 0.6595 NPC7817
Remote Similarity 0.6595 NPC475168
Remote Similarity 0.6593 NPC315266
Remote Similarity 0.6592 NPC287358
Remote Similarity 0.6592 NPC122553
Remote Similarity 0.6576 NPC478039
Remote Similarity 0.6557 NPC246303
Remote Similarity 0.6557 NPC314186
Remote Similarity 0.6556 NPC319645
Remote Similarity 0.6545 NPC472102
Remote Similarity 0.6545 NPC309531
Remote Similarity 0.6543 NPC469903
Remote Similarity 0.6541 NPC254798
Remote Similarity 0.6538 NPC477527
Remote Similarity 0.6533 NPC475685
Remote Similarity 0.6531 NPC276993
Remote Similarity 0.6531 NPC293255
Remote Similarity 0.6531 NPC181138
Remote Similarity 0.6531 NPC298851
Remote Similarity 0.6531 NPC21752
Remote Similarity 0.6531 NPC210415
Remote Similarity 0.6526 NPC469898
Remote Similarity 0.6522 NPC108847
Remote Similarity 0.6515 NPC14849
Remote Similarity 0.6515 NPC474081
Remote Similarity 0.651 NPC476231
Remote Similarity 0.6509 NPC229353
Remote Similarity 0.6508 NPC161827
Remote Similarity 0.6503 NPC322878
Remote Similarity 0.65 NPC477637
Remote Similarity 0.6497 NPC248862
Remote Similarity 0.6497 NPC13367
Remote Similarity 0.6494 NPC322433
Remote Similarity 0.6492 NPC114806
Remote Similarity 0.6489 NPC470902
Remote Similarity 0.6486 NPC324445
Remote Similarity 0.6486 NPC105717
Remote Similarity 0.6485 NPC322621
Remote Similarity 0.6482 NPC147298
Remote Similarity 0.6482 NPC475761
Remote Similarity 0.6482 NPC131450
Remote Similarity 0.6482 NPC182057
Remote Similarity 0.6477 NPC63931
Remote Similarity 0.6476 NPC475196
Remote Similarity 0.6473 NPC477632
Remote Similarity 0.6473 NPC477638
Remote Similarity 0.6467 NPC323798
Remote Similarity 0.6467 NPC314358
Remote Similarity 0.6467 NPC472103
Remote Similarity 0.6465 NPC475607
Remote Similarity 0.6464 NPC315224
Remote Similarity 0.6462 NPC66490
Remote Similarity 0.6458 NPC143457
Remote Similarity 0.6453 NPC282092
Remote Similarity 0.644 NPC24617
Remote Similarity 0.6437 NPC205946
Remote Similarity 0.6436 NPC302235
Remote Similarity 0.6436 NPC471742
Remote Similarity 0.6432 NPC470824
Remote Similarity 0.6429 NPC472118
Remote Similarity 0.6429 NPC242933
Remote Similarity 0.6425 NPC475609
Remote Similarity 0.6419 NPC478005
Remote Similarity 0.6418 NPC475962
Remote Similarity 0.6414 NPC315893
Remote Similarity 0.6414 NPC475594
Remote Similarity 0.6414 NPC477462
Remote Similarity 0.6414 NPC316110
Remote Similarity 0.6414 NPC313587
Remote Similarity 0.6414 NPC470548
Remote Similarity 0.6414 NPC328611
Remote Similarity 0.6413 NPC314287
Remote Similarity 0.6413 NPC313867
Remote Similarity 0.6413 NPC316008
Remote Similarity 0.6411 NPC472541
Remote Similarity 0.6411 NPC472542
Remote Similarity 0.641 NPC278887
Remote Similarity 0.6409 NPC89489
Remote Similarity 0.6408 NPC477526
Remote Similarity 0.6406 NPC469902
Remote Similarity 0.6406 NPC154478
Remote Similarity 0.6404 NPC477516
Remote Similarity 0.6404 NPC299806
Remote Similarity 0.6393 NPC316202
Remote Similarity 0.6387 NPC326349
Remote Similarity 0.6387 NPC323336
Remote Similarity 0.6386 NPC477159
Remote Similarity 0.6385 NPC295548
Remote Similarity 0.6383 NPC162104
Remote Similarity 0.638 NPC248601
Remote Similarity 0.6377 NPC477631
Remote Similarity 0.6377 NPC165538
Remote Similarity 0.6374 NPC181527
Remote Similarity 0.6368 NPC472999
Remote Similarity 0.6368 NPC153554
Remote Similarity 0.6368 NPC98864
Remote Similarity 0.6364 NPC470787
Remote Similarity 0.6364 NPC2501
Remote Similarity 0.6364 NPC472540
Remote Similarity 0.6364 NPC477639
Remote Similarity 0.6364 NPC472539
Remote Similarity 0.6359 NPC52748
Remote Similarity 0.6359 NPC314388
Remote Similarity 0.6359 NPC315283
Remote Similarity 0.6359 NPC122427
Remote Similarity 0.6359 NPC472241
Remote Similarity 0.6355 NPC245741
Remote Similarity 0.6349 NPC473341
Remote Similarity 0.6349 NPC286551
Remote Similarity 0.6345 NPC471778
Remote Similarity 0.6345 NPC475204
Remote Similarity 0.6345 NPC475123
Remote Similarity 0.6344 NPC472242
Remote Similarity 0.6343 NPC285192
Remote Similarity 0.6343 NPC470491
Remote Similarity 0.634 NPC286871
Remote Similarity 0.634 NPC199737
Remote Similarity 0.6339 NPC269398
Remote Similarity 0.6339 NPC263493
Remote Similarity 0.6337 NPC270301
Remote Similarity 0.6335 NPC15384
Remote Similarity 0.6335 NPC244425
Remote Similarity 0.6327 NPC209463
Remote Similarity 0.6324 NPC477391
Remote Similarity 0.6324 NPC209509
Remote Similarity 0.6323 NPC478007
Remote Similarity 0.6319 NPC98424
Remote Similarity 0.6319 NPC476133
Remote Similarity 0.6319 NPC178662
Remote Similarity 0.6319 NPC470884
Remote Similarity 0.6319 NPC92784
Remote Similarity 0.6318 NPC474041
Remote Similarity 0.6313 NPC14877
Remote Similarity 0.6313 NPC89831
Remote Similarity 0.6313 NPC475350
Remote Similarity 0.6313 NPC145178
Remote Similarity 0.6308 NPC143325
Remote Similarity 0.6302 NPC84317
Remote Similarity 0.63 NPC129624
Remote Similarity 0.6298 NPC173295
Remote Similarity 0.6296 NPC478075
Remote Similarity 0.6293 NPC291759
Remote Similarity 0.6292 NPC300315
Remote Similarity 0.6292 NPC477432
Remote Similarity 0.6291 NPC471944

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  474.13
ALogP  -3.1344
MLogP  2.67
XLogP  1.235
HDA  10
HBD  4
Rotatable Bonds  13
TPSA  187.89
RO5 Violation  0