Drug Information

Drug ID:  NPD1646
Drug Name:  Ticarcillin
Molecular Formula:  C15H16N2O6S2
Canonical SMILES:  OC(=O)[C@H](c1cscc1)C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O
Standard InCHI:  InChI=1S/C15H16N2O6S2/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)/t7-,8-,9+,12-/m1/s1
Standard InCHIKey:  OHKOGUYZJXTSFX-KZFFXBSXSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1646

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 0.72 NPC468984
Remote Similarity 0.6667 NPC89489
Remote Similarity 0.65 NPC13470
Remote Similarity 0.6456 NPC322878
Remote Similarity 0.6424 NPC300315
Remote Similarity 0.6264 NPC318930
Remote Similarity 0.6264 NPC317362
Remote Similarity 0.6196 NPC283783
Remote Similarity 0.6171 NPC326407
Remote Similarity 0.6171 NPC317725
Remote Similarity 0.6074 NPC83790
Remote Similarity 0.6074 NPC145113
Remote Similarity 0.6074 NPC128237
Remote Similarity 0.6065 NPC130309
Remote Similarity 0.6049 NPC313867
Remote Similarity 0.6049 NPC316008
Remote Similarity 0.604 NPC200964
Remote Similarity 0.6037 NPC105717
Remote Similarity 0.6033 NPC122427
Remote Similarity 0.6026 NPC6975
Remote Similarity 0.6012 NPC314358
Remote Similarity 0.5989 NPC96016
Remote Similarity 0.5989 NPC239660
Remote Similarity 0.5989 NPC106235
Remote Similarity 0.5988 NPC314388
Remote Similarity 0.5988 NPC315283
Remote Similarity 0.5986 NPC239357
Remote Similarity 0.5968 NPC165538
Remote Similarity 0.5967 NPC161143
Remote Similarity 0.5951 NPC471680
Remote Similarity 0.5946 NPC329961
Remote Similarity 0.5944 NPC190955
Remote Similarity 0.5943 NPC315388
Remote Similarity 0.5938 NPC92784
Remote Similarity 0.5938 NPC98424
Remote Similarity 0.5938 NPC178662
Remote Similarity 0.5938 NPC476133
Remote Similarity 0.5938 NPC470884
Remote Similarity 0.5907 NPC143325
Remote Similarity 0.5897 NPC200589
Remote Similarity 0.5894 NPC202521
Remote Similarity 0.5893 NPC286551
Remote Similarity 0.589 NPC476978
Remote Similarity 0.5886 NPC287401
Remote Similarity 0.5879 NPC225648
Remote Similarity 0.5879 NPC329761
Remote Similarity 0.5878 NPC285926
Remote Similarity 0.5878 NPC315276
Remote Similarity 0.5878 NPC14672
Remote Similarity 0.5875 NPC471265
Remote Similarity 0.5875 NPC471264
Remote Similarity 0.5864 NPC269398
Remote Similarity 0.5864 NPC263493
Remote Similarity 0.5854 NPC315266
Remote Similarity 0.5843 NPC240848
Remote Similarity 0.5839 NPC470545
Remote Similarity 0.5833 NPC473322
Remote Similarity 0.5833 NPC162104
Remote Similarity 0.5828 NPC476990
Remote Similarity 0.5828 NPC302169
Remote Similarity 0.5828 NPC161069
Remote Similarity 0.5818 NPC262077
Remote Similarity 0.5802 NPC476259
Remote Similarity 0.58 NPC470546
Remote Similarity 0.5776 NPC127741
Remote Similarity 0.5772 NPC470544
Remote Similarity 0.5769 NPC319766
Remote Similarity 0.5758 NPC5620
Remote Similarity 0.5758 NPC209509
Remote Similarity 0.5752 NPC252878
Remote Similarity 0.5732 NPC77905
Remote Similarity 0.5732 NPC176226
Remote Similarity 0.5714 NPC46427
Remote Similarity 0.5706 NPC46098
Remote Similarity 0.5706 NPC268841
Remote Similarity 0.5706 NPC307357
Remote Similarity 0.5697 NPC52748
Remote Similarity 0.5689 NPC311658
Remote Similarity 0.5689 NPC138775
Remote Similarity 0.5686 NPC71684
Remote Similarity 0.5679 NPC68865
Remote Similarity 0.5678 NPC475350
Remote Similarity 0.5678 NPC14877
Remote Similarity 0.5678 NPC145178
Remote Similarity 0.5668 NPC4910
Remote Similarity 0.566 NPC255447
Remote Similarity 0.5652 NPC248283
Remote Similarity 0.5641 NPC101719
Remote Similarity 0.5621 NPC2501
Remote Similarity 0.5621 NPC129666
Remote Similarity 0.5614 NPC262166
Remote Similarity 0.5613 NPC474082
Remote Similarity 0.5613 NPC175726
Remote Similarity 0.561 NPC163392
Remote Similarity 0.561 NPC239762

Drug Structure

External Identifiers

TTD   DAP000458
DrugBank   DB01607
ChEMBL   CHEMBL1449
IUPHAR/BPS  
PharmaGKB   PA451684
KEGG Drug  
PubChem CID   36921
ChEBI   9587
CAS Number  34787-01-4

Drug Properties

Molecular Weight  384.04
ALogP  0.2526
MLogP  2.01
XLogP  0.304
HDA  8
HBD  3
Rotatable Bonds  10
TPSA  181.04
RO5 Violation  0