Drug Information

Drug ID:  NPD5664
Drug Name:  
Molecular Formula:  C23H29N5O8S2
Canonical SMILES:  CC/C=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)COC(=N)O)O
Standard InCHI:  InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)/b12-6-/t14-,18-/m1/s1
Standard InCHIKey:  WVPAABNYMHNFJG-QDVBXLKVSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5664

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 0.6569 NPC288109
Remote Similarity 0.6279 NPC144780
Remote Similarity 0.5816 NPC59249
Remote Similarity 0.5732 NPC13470
Remote Similarity 0.5677 NPC476158

Drug Structure

External Identifiers

TTD   DNAP001399
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918126
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  567.15
ALogP  1.7145
MLogP  2.34
XLogP  3.251
HDA  13
HBD  5
Rotatable Bonds  19
TPSA  245.29
RO5 Violation  2