Details of the Drug

General Information of Drug (ID: DMS86PI)

Drug Name

AS-1892802

Synonyms

ROCK inhibitor (osteoarthritis pain), Astellas; Rho kinase inhibitor (osteoarthritis pain), Astellas

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

333.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H19N3O2
IUPAC Name: 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(4-pyridin-4-ylphenyl)urea
Canonical SMILES: C1=CC=C(C=C1)[C@@H](CO)NC(=O)NC2=CC=C(C=C2)C3=CC=NC=C3
InChI: InChI=1S/C20H19N3O2/c24-14-19(17-4-2-1-3-5-17)23-20(25)22-18-8-6-15(7-9-18)16-10-12-21-13-11-16/h1-13,19,24H,14H2,(H2,22,23,25)/t19-/m1/s1
InChIKey: WDTFYYZHMRBVHK-LJQANCHMSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rho-associated protein kinase 1 (ROCK1)	TTZN7RP	ROCK1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Rho-associated protein kinase 1 (ROCK1)	DTT	ROCK1	9.78E-05	-0.25	-0.6

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1503).