Details of the Drug

General Information of Drug (ID: DMNDW4J)

Drug Name

1-allyl-2-[3-(isopropylamino)propoxy]-9H-xanthen-9-one

Synonyms

GTPL3135; SCHEMBL16792026; 1-allyl-2-[3-(isopropylamino)propoxy]-9H-xanthen-9-one

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

351.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H25NO3
IUPAC Name: 2-[3-(propan-2-ylamino)propoxy]-1-prop-2-enylxanthen-9-one
Canonical SMILES: CC(C)NCCCOC1=C(C2=C(C=C1)OC3=CC=CC=C3C2=O)CC=C
InChI: InChI=1S/C22H25NO3/c1-4-8-16-18(25-14-7-13-23-15(2)3)11-12-20-21(16)22(24)17-9-5-6-10-19(17)26-20/h4-6,9-12,15,23H,1,7-8,13-14H2,2-3H3
InChIKey: NZEPLPVSYIYMMM-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Squalene synthetase (FDFT1)	DTT	FDFT1	7.85E-01	-0.09	-0.38

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3135).
2	Synthesis and biological evaluation of novel propylamine derivatives as orally active squalene synthase inhibitors. Bioorg Med Chem. 2004 Nov 15;12(22):5899-908.