Details of the Drug

General Information of Drug (ID: DMVXKLF)

Drug Name

CALOPOCARPIN

Synonyms

calopocarpin; CHEMBL1096407; MolPort-005-945-433; ZINC15115178; BDBM50317436; MCULE-1067987266; NCGC00347827-02; NCGC00347827-02_C20H20O4_6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol, 6a,11a-dihydro-2-(3-methyl-2-buten-1-yl)-, (6aR,11aR)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

324.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H20O4
IUPAC Name: (6aR,11aR)-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Canonical SMILES: CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)C
InChI: InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1
InChIKey: CYXCYFYWIZXENQ-JXFKEZNVSA-N

Cross-matching ID

PubChem CID: 11709595
TTD ID: D05FLL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Influenza Neuraminidase (Influ NA)	TT50QJ3	NRAM_I33A0	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Prenylated pterocarpans as bacterial neuraminidase inhibitors. Bioorg Med Chem. 2010 May 1;18(9):3335-44.