Drug Information

Drug ID:  NPD3970
Drug Name:  Ceftobiprole
Molecular Formula:  C20H22N8O6S2
Canonical SMILES:  O/N=C(/c1[nH]sc(=N)n1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/1CCN(C1=O)[C@H]1CNCC1)O
Standard InCHI:  InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1
Standard InCHIKey:  VOAZJEPQLGBXGO-SDAWRPRTSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3970

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
Remote Similarity 0.6144 NPC476158
Remote Similarity 0.609 NPC144780
Remote Similarity 0.6042 NPC288109
Remote Similarity 0.5764 NPC59249
Remote Similarity 0.5689 NPC13470

Drug Structure

External Identifiers

TTD  
DrugBank   DB04918
ChEMBL   CHEMBL520642
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  209467-52-7

Drug Properties

Molecular Weight  534.11
ALogP  -1.5855
MLogP  1.9
XLogP  -1.003
HDA  12
HBD  6
Rotatable Bonds  9
TPSA  253.97
RO5 Violation  2