Details of the Drug

General Information of Drug (ID: DMG3FDE)

Drug Name

KL044

Synonyms

KL 044; KL-044

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)

359.8

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H14ClN3O
IUPAC Name: 2-carbazol-9-yl-N-(2-chloro-6-cyanophenyl)acetamide
Canonical SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3N2CC(=O)NC4=C(C=CC=C4Cl)C#N
InChI: InChI=1S/C21H14ClN3O/c22-17-9-5-6-14(12-23)21(17)24-20(26)13-25-18-10-3-1-7-15(18)16-8-2-4-11-19(16)25/h1-11H,13H2,(H,24,26)
InChIKey: ZDAKKNHUWVTCRS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cryptochrome circadian clock 1 (CRY1)	TT5MLZR	CRY1_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Development of Small-Molecule Cryptochrome Stabilizer Derivatives as Modulators of the Circadian Clock. ChemMedChem. 2015 Sep;10(9):1489-97.