Drug Information

Drug ID:  NPD684
Drug Name:  Strontium Ranelate
Molecular Formula:  C12H10N2O8S.2Sr
Canonical SMILES:  N#Cc1c(sc(c1CC(=O)[O-])C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Sr+2].[Sr+2]
Standard InCHI:  InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4
Standard InCHIKey:  XXUZFRDUEGQHOV-UHFFFAOYSA-J
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD684

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 0.634 NPC23908
Remote Similarity 0.5759 NPC314098
Remote Similarity 0.5732 NPC43477
Remote Similarity 0.5731 NPC312860

Drug Structure

External Identifiers

TTD  
DrugBank   DB09267
ChEMBL   CHEMBL3707306
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  135459-87-9

Drug Properties

Molecular Weight  337.98
ALogP  -3.4007
MLogP  1.57
XLogP  -3.628
HDA  10
HBD  0
Rotatable Bonds  12
TPSA  215.79
RO5 Violation  0