Drug Information

Drug ID:  NPD2437
Drug Name:  Carbenicillin
Molecular Formula:  C17H18N2O6S
Canonical SMILES:  OC(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)C(c1ccccc1)C(=O)O
Standard InCHI:  InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1
Standard InCHIKey:  FPPNZSSZRUTDAP-UWFZAAFLSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2437

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 0.8652 NPC468984
Intermediate Similarity 0.7817 NPC300315
Intermediate Similarity 0.7815 NPC13470
Intermediate Similarity 0.7785 NPC322878
Intermediate Similarity 0.7568 NPC89489
Intermediate Similarity 0.7566 NPC145113
Intermediate Similarity 0.7516 NPC105717
Intermediate Similarity 0.7467 NPC263493
Intermediate Similarity 0.7467 NPC269398
Intermediate Similarity 0.7455 NPC318930
Intermediate Similarity 0.7455 NPC317362
Intermediate Similarity 0.7451 NPC329761
Intermediate Similarity 0.7451 NPC225648
Intermediate Similarity 0.7429 NPC200964
Intermediate Similarity 0.7417 NPC161069
Intermediate Similarity 0.7394 NPC6975
Intermediate Similarity 0.7379 NPC473322
Intermediate Similarity 0.7372 NPC162104
Intermediate Similarity 0.7355 NPC283783
Intermediate Similarity 0.7349 NPC317725
Intermediate Similarity 0.7349 NPC326407
Intermediate Similarity 0.7325 NPC286551
Intermediate Similarity 0.732 NPC471680
Intermediate Similarity 0.732 NPC5620
Intermediate Similarity 0.7292 NPC101719
Intermediate Similarity 0.7255 NPC476978
Intermediate Similarity 0.7254 NPC202521
Intermediate Similarity 0.7226 NPC138775
Intermediate Similarity 0.7222 NPC222466
Intermediate Similarity 0.7219 NPC476133
Intermediate Similarity 0.7219 NPC98424
Intermediate Similarity 0.7219 NPC178662
Intermediate Similarity 0.7219 NPC92784
Intermediate Similarity 0.7219 NPC470884
Intermediate Similarity 0.7214 NPC470545
Intermediate Similarity 0.7208 NPC209509
Intermediate Similarity 0.7183 NPC476990
Intermediate Similarity 0.7163 NPC470546
Intermediate Similarity 0.7162 NPC255447
Intermediate Similarity 0.7162 NPC130309
Intermediate Similarity 0.7152 NPC471264
Intermediate Similarity 0.7152 NPC471265
Intermediate Similarity 0.7143 NPC14672
Intermediate Similarity 0.7143 NPC470544
Intermediate Similarity 0.7143 NPC285926
Intermediate Similarity 0.7143 NPC315276
Intermediate Similarity 0.7134 NPC129666
Intermediate Similarity 0.7134 NPC2501
Intermediate Similarity 0.7133 NPC248283
Intermediate Similarity 0.7108 NPC315388
Intermediate Similarity 0.7097 NPC316008
Intermediate Similarity 0.7097 NPC313867
Intermediate Similarity 0.7083 NPC252878
Intermediate Similarity 0.7078 NPC139326
Intermediate Similarity 0.7075 NPC319766
Intermediate Similarity 0.7063 NPC302169
Intermediate Similarity 0.7059 NPC476259
Intermediate Similarity 0.7051 NPC314358
Intermediate Similarity 0.705 NPC35850
Intermediate Similarity 0.705 NPC276949
Intermediate Similarity 0.7039 NPC127741
Intermediate Similarity 0.7034 NPC46427
Intermediate Similarity 0.7032 NPC315283
Intermediate Similarity 0.7032 NPC314388
Intermediate Similarity 0.7021 NPC239357
Intermediate Similarity 0.7014 NPC71684
Intermediate Similarity 0.7006 NPC128237
Intermediate Similarity 0.7006 NPC83790
Intermediate Similarity 0.7 NPC122590
Intermediate Similarity 0.7 NPC33742
Remote Similarity 0.6993 NPC132636
Remote Similarity 0.698 NPC69496
Remote Similarity 0.698 NPC200589
Remote Similarity 0.6968 NPC176226
Remote Similarity 0.6966 NPC84281
Remote Similarity 0.6966 NPC169485
Remote Similarity 0.6966 NPC291027
Remote Similarity 0.6966 NPC317474
Remote Similarity 0.6966 NPC213126
Remote Similarity 0.6962 NPC240848
Remote Similarity 0.6954 NPC287401
Remote Similarity 0.6948 NPC268841
Remote Similarity 0.6948 NPC307357
Remote Similarity 0.6948 NPC46098
Remote Similarity 0.6932 NPC4910
Remote Similarity 0.6928 NPC68865
Remote Similarity 0.6923 NPC52748
Remote Similarity 0.6899 NPC311658
Remote Similarity 0.6899 NPC135121
Remote Similarity 0.6879 NPC315266
Remote Similarity 0.6859 NPC197682
Remote Similarity 0.6842 NPC245836
Remote Similarity 0.6842 NPC233910
Remote Similarity 0.6839 NPC163392
Remote Similarity 0.6839 NPC239762
Remote Similarity 0.6836 NPC329731
Remote Similarity 0.6835 NPC262077
Remote Similarity 0.6829 NPC297145
Remote Similarity 0.6829 NPC197743
Remote Similarity 0.6803 NPC175726
Remote Similarity 0.6803 NPC474082
Remote Similarity 0.68 NPC111428
Remote Similarity 0.6795 NPC469427
Remote Similarity 0.6795 NPC469426
Remote Similarity 0.6795 NPC168113
Remote Similarity 0.6792 NPC16188
Remote Similarity 0.6776 NPC246079
Remote Similarity 0.6772 NPC477217
Remote Similarity 0.6772 NPC201244
Remote Similarity 0.6757 NPC22746
Remote Similarity 0.675 NPC471821
Remote Similarity 0.675 NPC471820
Remote Similarity 0.6738 NPC474584
Remote Similarity 0.6728 NPC233702
Remote Similarity 0.6712 NPC478015
Remote Similarity 0.6712 NPC478014
Remote Similarity 0.6712 NPC80150
Remote Similarity 0.6712 NPC478016
Remote Similarity 0.6707 NPC469903
Remote Similarity 0.6703 NPC184933
Remote Similarity 0.6703 NPC59827
Remote Similarity 0.669 NPC310467
Remote Similarity 0.6667 NPC242159
Remote Similarity 0.6667 NPC313694
Remote Similarity 0.663 NPC477526
Remote Similarity 0.6627 NPC63931
Remote Similarity 0.6621 NPC169328
Remote Similarity 0.6606 NPC473580
Remote Similarity 0.66 NPC47667
Remote Similarity 0.6595 NPC477527
Remote Similarity 0.6593 NPC165538
Remote Similarity 0.6593 NPC12730
Remote Similarity 0.6591 NPC153554
Remote Similarity 0.6585 NPC262166
Remote Similarity 0.6585 NPC202198
Remote Similarity 0.6579 NPC469666
Remote Similarity 0.6575 NPC122427
Remote Similarity 0.6564 NPC475168
Remote Similarity 0.6564 NPC324081
Remote Similarity 0.6564 NPC7817
Remote Similarity 0.6556 NPC477937
Remote Similarity 0.6552 NPC26108
Remote Similarity 0.6549 NPC329011
Remote Similarity 0.6548 NPC469902
Remote Similarity 0.6547 NPC327481
Remote Similarity 0.6534 NPC475421
Remote Similarity 0.6529 NPC472923
Remote Similarity 0.6527 NPC326349
Remote Similarity 0.6527 NPC323336
Remote Similarity 0.6522 NPC106235
Remote Similarity 0.6522 NPC239660
Remote Similarity 0.6522 NPC81026
Remote Similarity 0.6519 NPC322598
Remote Similarity 0.6517 NPC161143
Remote Similarity 0.6494 NPC137627
Remote Similarity 0.649 NPC474847
Remote Similarity 0.6485 NPC261934
Remote Similarity 0.6485 NPC5194
Remote Similarity 0.6484 NPC329961
Remote Similarity 0.6483 NPC188010
Remote Similarity 0.6483 NPC197470
Remote Similarity 0.6479 NPC319579
Remote Similarity 0.6478 NPC476989
Remote Similarity 0.6475 NPC476198
Remote Similarity 0.6463 NPC473491
Remote Similarity 0.646 NPC266741
Remote Similarity 0.6452 NPC246913
Remote Similarity 0.645 NPC469243
Remote Similarity 0.645 NPC475544
Remote Similarity 0.6449 NPC164859
Remote Similarity 0.6446 NPC39431
Remote Similarity 0.6446 NPC470902
Remote Similarity 0.644 NPC246303
Remote Similarity 0.6438 NPC77905
Remote Similarity 0.6433 NPC189116
Remote Similarity 0.6429 NPC324850
Remote Similarity 0.6425 NPC470903
Remote Similarity 0.6425 NPC470112
Remote Similarity 0.6425 NPC167763
Remote Similarity 0.6395 NPC254088
Remote Similarity 0.6395 NPC61004
Remote Similarity 0.6386 NPC473341
Remote Similarity 0.6386 NPC56685
Remote Similarity 0.6379 NPC475204
Remote Similarity 0.6379 NPC196091
Remote Similarity 0.6379 NPC475123
Remote Similarity 0.6376 NPC190663
Remote Similarity 0.6376 NPC27833
Remote Similarity 0.6374 NPC471052
Remote Similarity 0.6374 NPC471051
Remote Similarity 0.6374 NPC471053
Remote Similarity 0.6369 NPC141050
Remote Similarity 0.6364 NPC477462
Remote Similarity 0.6364 NPC258627
Remote Similarity 0.6358 NPC209463
Remote Similarity 0.6358 NPC473502
Remote Similarity 0.6357 NPC67043
Remote Similarity 0.6354 NPC299806
Remote Similarity 0.6353 NPC469901
Remote Similarity 0.6351 NPC220698

Drug Structure

External Identifiers

TTD   DAP000438
DrugBank   DB00578
ChEMBL   CHEMBL1214
IUPHAR/BPS  
PharmaGKB   PA448788
KEGG Drug  
PubChem CID   20824
ChEBI   3393
CAS Number  4697-36-3

Drug Properties

Molecular Weight  378.09
ALogP  -0.338
MLogP  2.34
XLogP  2.036
HDA  8
HBD  3
Rotatable Bonds  10
TPSA  152.8
RO5 Violation  0