Drug Information

Drug ID:  NPD916
Drug Name:  IC-747
Molecular Formula:  C12H8Cl3NS
Canonical SMILES:  Nc1ccc(c(c1)Cl)Sc1ccc(cc1Cl)Cl
Standard InCHI:  "InChI=1S/C12H8Cl3NS/c13-7-1-3-11(9(14)5-7)17-12-4-2-8(16)6-10(12)15/h1-6H,16H2"
Standard InCHIKey:  BLXNJVXRNFFUPU-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD916

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6774 NPC319933
Remote Similarity 0.5122 NPC235370

Drug Structure

External Identifiers

TTD   DIB006773
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  302.94
ALogP  2.0736
MLogP  2.23
XLogP  4.273
HDA  1
HBD  1
Rotatable Bonds  6
TPSA  51.32
RO5 Violation  0