Drug Information

Drug ID:  NPD6504
Drug Name:  Carbenicillin Indanyl Sodium
Molecular Formula:  C26H26N2O6S.Na
Canonical SMILES:  O=C(C(c1ccccc1)C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[O-])Oc1ccc2c(c1)CCC2.[Na+]
Standard InCHI:  InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1
Standard InCHIKey:  QFWPXOXWAUAYAB-XZVIDJSISA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6504

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 0.7725 NPC4910
Intermediate Similarity 0.7632 NPC329731
Intermediate Similarity 0.7487 NPC184933
Intermediate Similarity 0.7487 NPC59827
Intermediate Similarity 0.7423 NPC477526
Intermediate Similarity 0.7377 NPC472923
Intermediate Similarity 0.7374 NPC477527
Intermediate Similarity 0.7354 NPC475421
Intermediate Similarity 0.733 NPC167763
Intermediate Similarity 0.733 NPC470112
Intermediate Similarity 0.733 NPC470903
Intermediate Similarity 0.7254 NPC315542
Intermediate Similarity 0.7253 NPC319320
Intermediate Similarity 0.7253 NPC287757
Intermediate Similarity 0.7247 NPC324081
Intermediate Similarity 0.7243 NPC254700
Intermediate Similarity 0.7232 NPC189908
Intermediate Similarity 0.7206 NPC246303
Intermediate Similarity 0.7196 NPC164608
Intermediate Similarity 0.7165 NPC299806
Intermediate Similarity 0.7128 NPC196091
Intermediate Similarity 0.7112 NPC473502
Intermediate Similarity 0.7074 NPC315388
Intermediate Similarity 0.7056 NPC234069
Intermediate Similarity 0.7047 NPC32064
Intermediate Similarity 0.7041 NPC276120
Intermediate Similarity 0.7037 NPC471568
Intermediate Similarity 0.7037 NPC473693
Intermediate Similarity 0.702 NPC174122
Intermediate Similarity 0.702 NPC64140
Remote Similarity 0.6983 NPC16188
Remote Similarity 0.6927 NPC26108
Remote Similarity 0.6923 NPC233702
Remote Similarity 0.6904 NPC138083
Remote Similarity 0.6895 NPC186617
Remote Similarity 0.6885 NPC202198
Remote Similarity 0.6875 NPC137627
Remote Similarity 0.6854 NPC468984
Remote Similarity 0.6851 NPC9373
Remote Similarity 0.685 NPC29531
Remote Similarity 0.6839 NPC470392
Remote Similarity 0.6829 NPC123859
Remote Similarity 0.6825 NPC63931
Remote Similarity 0.6796 NPC128237
Remote Similarity 0.6796 NPC83790
Remote Similarity 0.6786 NPC153554
Remote Similarity 0.6765 NPC149962
Remote Similarity 0.6755 NPC475544
Remote Similarity 0.6753 NPC476227
Remote Similarity 0.6736 NPC89831
Remote Similarity 0.6733 NPC473407
Remote Similarity 0.6733 NPC473378
Remote Similarity 0.6732 NPC144314
Remote Similarity 0.673 NPC478005
Remote Similarity 0.6719 NPC469505
Remote Similarity 0.6716 NPC471563
Remote Similarity 0.6704 NPC476989
Remote Similarity 0.6702 NPC469479
Remote Similarity 0.6699 NPC50548
Remote Similarity 0.6685 NPC313694
Remote Similarity 0.6685 NPC242159
Remote Similarity 0.6685 NPC473491
Remote Similarity 0.6683 NPC283207
Remote Similarity 0.6667 NPC469243
Remote Similarity 0.6667 NPC317362
Remote Similarity 0.6667 NPC158277
Remote Similarity 0.6667 NPC318930
Remote Similarity 0.6648 NPC81026
Remote Similarity 0.6635 NPC242728
Remote Similarity 0.6632 NPC241794
Remote Similarity 0.6621 NPC478007
Remote Similarity 0.662 NPC293347
Remote Similarity 0.6615 NPC304074
Remote Similarity 0.6615 NPC306804
Remote Similarity 0.6615 NPC471771
Remote Similarity 0.6615 NPC290755
Remote Similarity 0.6615 NPC61004
Remote Similarity 0.6613 NPC262166
Remote Similarity 0.6605 NPC251036
Remote Similarity 0.6598 NPC475204
Remote Similarity 0.6598 NPC40234
Remote Similarity 0.6598 NPC475123
Remote Similarity 0.6593 NPC266741
Remote Similarity 0.6582 NPC317725
Remote Similarity 0.6582 NPC279871
Remote Similarity 0.6582 NPC471165
Remote Similarity 0.6582 NPC159767
Remote Similarity 0.6582 NPC155506
Remote Similarity 0.6582 NPC326407
Remote Similarity 0.658 NPC141957
Remote Similarity 0.658 NPC294516
Remote Similarity 0.658 NPC107938
Remote Similarity 0.6578 NPC39431
Remote Similarity 0.6576 NPC105717
Remote Similarity 0.6575 NPC83289
Remote Similarity 0.6575 NPC212850
Remote Similarity 0.6575 NPC189724
Remote Similarity 0.6562 NPC223207
Remote Similarity 0.6561 NPC478008
Remote Similarity 0.6561 NPC56635
Remote Similarity 0.6561 NPC212699
Remote Similarity 0.6561 NPC207675
Remote Similarity 0.6543 NPC473580
Remote Similarity 0.6542 NPC14877
Remote Similarity 0.6542 NPC475350
Remote Similarity 0.6542 NPC145178
Remote Similarity 0.6541 NPC13470
Remote Similarity 0.6541 NPC132771
Remote Similarity 0.6541 NPC283783
Remote Similarity 0.6528 NPC471396
Remote Similarity 0.6524 NPC5194
Remote Similarity 0.6524 NPC261934
Remote Similarity 0.6513 NPC276506
Remote Similarity 0.651 NPC67080
Remote Similarity 0.6509 NPC257511
Remote Similarity 0.65 NPC106606
Remote Similarity 0.6497 NPC136797
Remote Similarity 0.6497 NPC257390
Remote Similarity 0.6497 NPC473354
Remote Similarity 0.6495 NPC302597
Remote Similarity 0.6492 NPC476443
Remote Similarity 0.6492 NPC133817
Remote Similarity 0.6484 NPC161069
Remote Similarity 0.6482 NPC194671
Remote Similarity 0.6482 NPC269750
Remote Similarity 0.648 NPC230611
Remote Similarity 0.6477 NPC293164
Remote Similarity 0.6477 NPC478147
Remote Similarity 0.6477 NPC471394
Remote Similarity 0.6474 NPC326349
Remote Similarity 0.6474 NPC323336
Remote Similarity 0.6455 NPC476268
Remote Similarity 0.6452 NPC476444
Remote Similarity 0.6447 NPC248670
Remote Similarity 0.6447 NPC273755
Remote Similarity 0.6442 NPC477258
Remote Similarity 0.644 NPC244336
Remote Similarity 0.6436 NPC294951
Remote Similarity 0.6436 NPC471049
Remote Similarity 0.6436 NPC56685
Remote Similarity 0.6436 NPC471048
Remote Similarity 0.6436 NPC286551
Remote Similarity 0.6436 NPC471050
Remote Similarity 0.6432 NPC247298
Remote Similarity 0.6429 NPC274198
Remote Similarity 0.6429 NPC198254
Remote Similarity 0.6425 NPC328763
Remote Similarity 0.6418 NPC476321
Remote Similarity 0.6414 NPC473402
Remote Similarity 0.6413 NPC470846
Remote Similarity 0.641 NPC209463
Remote Similarity 0.641 NPC328649
Remote Similarity 0.6408 NPC470642
Remote Similarity 0.6408 NPC248822
Remote Similarity 0.6406 NPC326333
Remote Similarity 0.6404 NPC102760
Remote Similarity 0.6398 NPC476661
Remote Similarity 0.6396 NPC328494
Remote Similarity 0.6394 NPC477638
Remote Similarity 0.6394 NPC477632
Remote Similarity 0.6386 NPC471526
Remote Similarity 0.6385 NPC473460
Remote Similarity 0.6382 NPC196243
Remote Similarity 0.6382 NPC50016
Remote Similarity 0.6381 NPC477552
Remote Similarity 0.6381 NPC477550
Remote Similarity 0.6378 NPC280022
Remote Similarity 0.6377 NPC204970
Remote Similarity 0.6372 NPC79130
Remote Similarity 0.6369 NPC244866
Remote Similarity 0.6369 NPC274732
Remote Similarity 0.6368 NPC476662
Remote Similarity 0.6364 NPC475532
Remote Similarity 0.6364 NPC245974
Remote Similarity 0.6359 NPC163961
Remote Similarity 0.6359 NPC313375
Remote Similarity 0.6359 NPC71205
Remote Similarity 0.6359 NPC473305
Remote Similarity 0.6359 NPC209865
Remote Similarity 0.6359 NPC314725
Remote Similarity 0.6356 NPC475624
Remote Similarity 0.6355 NPC473422
Remote Similarity 0.6354 NPC109580
Remote Similarity 0.6351 NPC475609
Remote Similarity 0.6347 NPC326027
Remote Similarity 0.6345 NPC46009
Remote Similarity 0.6345 NPC474858
Remote Similarity 0.6344 NPC138775
Remote Similarity 0.6344 NPC145113
Remote Similarity 0.6343 NPC111088
Remote Similarity 0.6343 NPC205926
Remote Similarity 0.6341 NPC94862
Remote Similarity 0.6337 NPC329816
Remote Similarity 0.6337 NPC477637
Remote Similarity 0.6332 NPC165285
Remote Similarity 0.6331 NPC51345
Remote Similarity 0.633 NPC134621
Remote Similarity 0.633 NPC29577
Remote Similarity 0.6324 NPC209509
Remote Similarity 0.6324 NPC235194

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  493.14
ALogP  -1.0303
MLogP  3.33
XLogP  5.775
HDA  7
HBD  1
Rotatable Bonds  11
TPSA  144.63
RO5 Violation  1