Details of the Drug

General Information of Drug (ID: DMMUYC2)

Drug Name

YM-344031

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

502.6

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C29H31FN4O3
IUPAC Name: N-[1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-ylidene]acetamide
Canonical SMILES: CC1=C([N+](=CC=C1)[O-])C(=O)N2CCC(=CC(=O)NC3CCN(C3)CC4=CC5=C(C=C4)C=C(C=C5)F)CC2
InChI: InChI=1S/C29H31FN4O3/c1-20-3-2-11-34(37)28(20)29(36)33-13-8-21(9-14-33)16-27(35)31-26-10-12-32(19-26)18-22-4-5-24-17-25(30)7-6-23(24)15-22/h2-7,11,15-17,26H,8-10,12-14,18-19H2,1H3,(H,31,35)
InChIKey: AINQBHMFEKHERT-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 3 (CCR3)	TTD3XFU	CCR3_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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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
C-C chemokine receptor type 3 (CCR3)	DTT	CCR3	2.97E-06	-0.44	-0.48

Molecular Expression Atlas (MEA)

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References

1	Emerging drugs for asthma. Expert Opin Emerg Drugs. 2008 Dec;13(4):643-53.