Details of the Drug

General Information of Drug (ID: DMTHLUN)

Drug Name

L-731128

Synonyms

L 731128

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): 2

Molecular Weight (mw)

448.5

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H36O7
IUPAC Name: (E)-2-hydroxy-9,11-dimethyl-14-phenyltetradec-13-ene-1,2,3-tricarboxylic acid
Canonical SMILES: CC(CCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O)CC(C)C/C=C/C1=CC=CC=C1
InChI: InChI=1S/C25H36O7/c1-18(16-19(2)11-9-14-20-12-6-4-7-13-20)10-5-3-8-15-21(23(28)29)25(32,24(30)31)17-22(26)27/h4,6-7,9,12-14,18-19,21,32H,3,5,8,10-11,15-17H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b14-9+
InChIKey: DSEOFKAKDCUIFI-NTEUORMPSA-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: 3068).
2	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. (Target id: 645).