Drug Information

Drug ID:  NPD8405
Drug Name:  
Molecular Formula:  C44H56N8O7
Canonical SMILES:  NCCCC[C@@H]1N=C(O)[C@H](N=C(O)[C@H](Cc2ccc(cc2)O)N=C(O)[C@@H](N(C(=O)[C@@H](N=C([C@@H](N=C1O)C(C)C)O)Cc1ccccc1)C)C)Cc1c[nH]c2c1cccc2
Standard InCHI:  InChI=1S/C44H56N8O7/c1-26(2)38-43(58)50-37(23-28-12-6-5-7-13-28)44(59)52(4)27(3)39(54)48-35(22-29-17-19-31(53)20-18-29)41(56)49-36(24-30-25-46-33-15-9-8-14-32(30)33)42(57)47-34(40(55)51-38)16-10-11-21-45/h5-9,12-15,17-20,25-27,34-38,46,53H,10-11,16,21-24,45H2,1-4H3,(H,47,57)(H,48,54)(H,49,56)(H,50,58)(H,51,55)/t27-,34-,35-,36+,37-,38-/m0/s1
Standard InCHIKey:  NPJIOCBFOAHEDO-AVWFULIKSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8405

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

Drug Structure

This browser does not support HTML5/Canvas.

External Identifiers

TTD   DIB004472
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5311430
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  808.43
ALogP  -3.5547
MLogP  4.65
XLogP  6.136
HDA  14
HBD  8
Rotatable Bonds  22
TPSA  245.3
RO5 Violation  4