Details of the Drug

General Information of Drug (ID: DMVFCX7)

Drug Name

ZD-2138

Synonyms

Ici D2138; 140841-32-3; ZD-2138; UNII-B6G6OX1ZH5; B6G6OX1ZH5; CHEMBL20403; 2(1H)-Quinolinone,6-[[3-fluoro-5-(tetrahydro-4-methoxy-2H-pyran-4-yl)phenoxy]methyl]-1-methyl-; Ici-D2138; 6-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy)methyl)-1-methylquinolin-2(1H)-one; ZD 2138; ACMC-20mzth; AC1L30RD; zd2138; 6-((3-Fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2H-pyran-4-yl)phenoxy)methyl)-1-methylquinol-2-one; SCHEMBL1083603; CTK4C2357; DTXSID90161477; BDBM50000829; AKOS025404954; ACN-048395

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

397.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H24FNO4
IUPAC Name: 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one
Canonical SMILES: CN1C2=C(C=CC1=O)C=C(C=C2)COC3=CC(=CC(=C3)C4(CCOCC4)OC)F
InChI: InChI=1S/C23H24FNO4/c1-25-21-5-3-16(11-17(21)4-6-22(25)26)15-29-20-13-18(12-19(24)14-20)23(27-2)7-9-28-10-8-23/h3-6,11-14H,7-10,15H2,1-2H3
InChIKey: SLZBEPLWGGRZAY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 132306
CAS Number: 140841-32-3
TTD ID: D07HBI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LOX-5 messenger RNA (ALOX5 mRNA)	TTSJ6Q4	LOX5_HUMAN	Inhibitor	[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

ICD Disease Classification

12 Disease of the respiratory system

Disease Class

ICD-11: CA23 Asthma

The Studied Tissue

Nasal and bronchial airway

The Studied Disease

Asthma [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
LOX-5 messenger RNA (ALOX5 mRNA)	DTT	ALOX5	9.43E-03	0.14	0.28

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001835)
2	Synthesis and biological activity of N-aroyl-tetrahydro-gamma-carbolines. Bioorg Med Chem. 2010 Jun 1;18(11):3910-24.