Details of the Drug

General Information of Drug (ID: DMRX9E3)

Drug Name

POLYSIN

Synonyms

polysin; CHEMBL1083627

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)

335.5

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C23H29NO
IUPAC Name: (1R,12S,13S,18R)-1,13,17,17-tetramethyl-2-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7,9-tetraen-16-one
Canonical SMILES: C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@H]2CC4=CC5=CC=CC=C5N43)C)(C)C
InChI: InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19-,22-,23+/m0/s1
InChIKey: NEPLKJAINOWIJL-DHNNRRLOSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Trypanosoma Pyrophosphate-dependent phosphofructokinase (Trypano pfk)	TTHQ79V	PFKA_TRYBB	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Antitrypanosomal alkaloids from Polyalthia suaveolens (Annonaceae): their effects on three selected glycolytic enzymes of Trypanosoma brucei. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3495-8.