Drug Information

Drug ID:  NPD1644
Drug Name:  Ticarcillin Disodium
Molecular Formula:  C15H16N2O6S2.2Na
Canonical SMILES:  [O-]C(=O)[C@H](c1cscc1)C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[O-].[Na+].[Na+]
Standard InCHI:  InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1
Standard InCHIKey:  ZBBCUBMBMZNEME-QBGWIPKPSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1644

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 0.7133 NPC468984
Remote Similarity 0.6601 NPC89489
Remote Similarity 0.6438 NPC13470
Remote Similarity 0.6392 NPC322878
Remote Similarity 0.6358 NPC300315
Remote Similarity 0.6207 NPC317362
Remote Similarity 0.6207 NPC318930
Remote Similarity 0.6135 NPC283783
Remote Similarity 0.6114 NPC326407
Remote Similarity 0.6114 NPC317725
Remote Similarity 0.6012 NPC145113
Remote Similarity 0.6012 NPC128237
Remote Similarity 0.6012 NPC83790
Remote Similarity 0.6 NPC130309
Remote Similarity 0.5988 NPC316008
Remote Similarity 0.5988 NPC313867
Remote Similarity 0.5978 NPC122427
Remote Similarity 0.5976 NPC105717
Remote Similarity 0.5973 NPC200964
Remote Similarity 0.596 NPC6975
Remote Similarity 0.5951 NPC314358
Remote Similarity 0.5936 NPC106235
Remote Similarity 0.5936 NPC239660
Remote Similarity 0.5934 NPC96016
Remote Similarity 0.5926 NPC314388
Remote Similarity 0.5926 NPC315283
Remote Similarity 0.5918 NPC239357
Remote Similarity 0.5914 NPC165538
Remote Similarity 0.5912 NPC161143
Remote Similarity 0.5892 NPC329961
Remote Similarity 0.589 NPC471680
Remote Similarity 0.5886 NPC315388
Remote Similarity 0.5875 NPC98424
Remote Similarity 0.5875 NPC470884
Remote Similarity 0.5875 NPC178662
Remote Similarity 0.5875 NPC476133
Remote Similarity 0.5875 NPC92784
Remote Similarity 0.5874 NPC190955
Remote Similarity 0.5855 NPC143325
Remote Similarity 0.5833 NPC200589
Remote Similarity 0.5833 NPC286551
Remote Similarity 0.5828 NPC476978
Remote Similarity 0.5828 NPC202521
Remote Similarity 0.5823 NPC287401
Remote Similarity 0.5818 NPC225648
Remote Similarity 0.5818 NPC329761
Remote Similarity 0.5813 NPC471265
Remote Similarity 0.5813 NPC471264
Remote Similarity 0.5811 NPC315276
Remote Similarity 0.5811 NPC285926
Remote Similarity 0.5811 NPC14672
Remote Similarity 0.5802 NPC263493
Remote Similarity 0.5802 NPC269398
Remote Similarity 0.5793 NPC315266
Remote Similarity 0.5783 NPC240848
Remote Similarity 0.5774 NPC162104
Remote Similarity 0.5772 NPC470545
Remote Similarity 0.5769 NPC473322
Remote Similarity 0.5767 NPC161069
Remote Similarity 0.5762 NPC476990
Remote Similarity 0.5762 NPC302169
Remote Similarity 0.5758 NPC262077
Remote Similarity 0.5741 NPC476259
Remote Similarity 0.5733 NPC470546
Remote Similarity 0.5714 NPC127741
Remote Similarity 0.5705 NPC470544
Remote Similarity 0.5705 NPC319766
Remote Similarity 0.5697 NPC5620
Remote Similarity 0.5697 NPC209509
Remote Similarity 0.5686 NPC252878
Remote Similarity 0.5671 NPC77905
Remote Similarity 0.5671 NPC176226
Remote Similarity 0.5649 NPC46427
Remote Similarity 0.5644 NPC307357
Remote Similarity 0.5644 NPC46098
Remote Similarity 0.5644 NPC268841
Remote Similarity 0.5636 NPC52748
Remote Similarity 0.5629 NPC311658
Remote Similarity 0.5629 NPC138775
Remote Similarity 0.5628 NPC145178
Remote Similarity 0.5628 NPC475350
Remote Similarity 0.5628 NPC14877
Remote Similarity 0.5621 NPC71684
Remote Similarity 0.5617 NPC68865
Remote Similarity 0.5615 NPC4910

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  382.03
ALogP  -1.103
MLogP  2.01
XLogP  -0.177
HDA  8
HBD  1
Rotatable Bonds  10
TPSA  186.7
RO5 Violation  0