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]
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
PubChem CID
24905401
ChEBI ID
CHEMBL3544960
CAS Number
1056901-62-2
TTD ID
D09IYM
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
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)