Details of the Drug

General Information of Drug (ID: DMWLMTD)

Drug Name

LM-4108

Synonyms

N-(2-Phenylethyl)indomethacin Amide; 261766-32-9; CHEMBL95311; N-(2-Phenylethyl)indomethacinamide; C27H25ClN2O3; 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-N-phenethylacetamide; 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-(2-phenylethyl)acetamide; LM-4108; 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl]-n-phenethylacetamide; LM 4108; AC1L1HU5; Indomethacin derivative, 19; SCHEMBL678111; BDBM22966; CTK8E8937; DTXSID80274424; MolPort-001-581-215; HMS3649K21; ZINC602343; STK226516

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): 1

Molecular Weight (mw)

460.9

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C27H25ClN2O3
IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-phenylethyl)acetamide
Canonical SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NCCC4=CC=CC=C4
InChI: InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)
InChIKey: VYDBTNADENXYSN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4292
CAS Number: 261766-32-9
TTD ID: D0QV6M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 2D6 (CYP2D6)	OTZJC802	CP2D6_HUMAN	Regulation of Drug Effects	[2]
Cytochrome P450 3A4 (CYP3A4)	OTQGYY83	CP3A4_HUMAN	Regulation of Drug Effects	[2]
Prostaglandin G/H synthase 2 (PTGS2)	OT75U9M4	PGH2_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Discovery of 3-(4-bromophenyl)-6-nitrobenzo[1.3.2]dithiazolium ylide 1,1-dioxide as a novel dual cyclooxygenase/5-lipoxygenase inhibitor that also ... Bioorg Med Chem. 2010 Jan 15;18(2):597-604.
2	Studies on the metabolism of the novel, selective cyclooxygenase-2 inhibitor indomethacin phenethylamide in rat, mouse, and human liver microsomes: identification of active metabolites. Drug Metab Dispos. 2004 Jan;32(1):113-22.