Details of the Drug

General Information of Drug (ID: DMYIPKJ)

Drug Name

AT13148

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

313.8

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H16ClN3O
IUPAC Name: (1S)-2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol
Canonical SMILES: C1=CC(=CC=C1C2=CNN=C2)[C@@](CN)(C3=CC=C(C=C3)Cl)O
InChI: InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1
InChIKey: IIRWNGPLJQXWFJ-KRWDZBQOSA-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 (ROCK)	TTMQO60	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01585701) Phase I Study of AT13148, a Novel AGC Kinase Inhibitor. U.S. National Institutes of Health.
2	Company report (Astex)