Details of the Drug

General Information of Drug (ID: DMKEDU6)

Drug Name

L-869298

Synonyms

L-869298; UNII-2I921E370K; CHEMBL199015; 2I921E370K; MK-298; 362718-73-8; SCHEMBL3225083; (+)-L-869298; BDBM50174020; 2-Thiazolemethanol, 5-((1S)-1-(3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl)-2-(1-oxido-3-pyridinyl)ethyl)-alpha,alpha-bis(trifluoromethyl)-; 3-[(S)-beta-[2-[1-Hydroxy-1-(trifluoromethyl)-2,2,2-trifluoroethyl]-5-thiazolyl]-3-(cyclopropyloxy)-4-(difluoromethoxy)phenethyl]pyridine 1-oxide

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): 3

Molecular Weight (mw)

570.5

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C23H18F8N2O4S
IUPAC Name: 2-[5-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
Canonical SMILES: C1CC1OC2=C(C=CC(=C2)[C@H](CC3=C[N+](=CC=C3)[O-])C4=CN=C(S4)C(C(F)(F)F)(C(F)(F)F)O)OC(F)F
InChI: InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)18-10-32-19(38-18)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m0/s1
InChIKey: YDLQPURWTSDWCC-HNNXBMFYSA-N

Cross-matching ID

PubChem CID: 11039077
CAS Number: 362718-73-8
TTD ID: D0W7WV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 4A (PDE4A)	TTZ97H5	PDE4A_HUMAN	Inhibitor	[1]
Phosphodiesterase 4B (PDE4B)	TTVIAT9	PDE4B_HUMAN	Inhibitor	[1]
Phosphodiesterase 4D (PDE4D)	TTSKMI8	PDE4D_HUMAN	Inhibitor	[1]

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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
Phosphodiesterase 4A (PDE4A)	DTT	PDE4A	9.26E-01	-3.01E-03	-0.01
Phosphodiesterase 4B (PDE4B)	DTT	PDE4B	2.75E-01	-0.13	-0.3

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Enantiomer discrimination illustrated by the high resolution crystal structures of type 4 phosphodiesterase. J Med Chem. 2006 Mar 23;49(6):1867-73.