Details of the Drug

General Information of Drug (ID: DMPS6U9)

Drug Name
AC430
Synonyms 152-97-6; SCHEMBL11862489; ZINC21981448; AKOS025402073
Indication
Disease Entry ICD 11 Status REF
leukaemia 2A60-2B33 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 349.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H16FN5O
IUPAC Name
(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol
Canonical SMILES
CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C(C4=CC=C(C=C4)F)O
InChI
InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)
InChIKey
DCRWIATZWHLIPN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46892373
ChEBI ID
CHEMBL3545241
CAS Number
1241914-87-3
UNII
E7YVO9NSJ9
DrugBank ID
DB12535
TTD ID
D08CNP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 2 (JAK-2) TTRMX3V JAK2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01287858) Study to Assess Safety, Tolerability, and Pharmacokinetics of Oral Doses for AC430 in Healthy Subjects. U.S. National Institutes of Health.
2 Selective JAK inhibitors in development for rheumatoid arthritis. Expert Opin Investig Drugs. 2014 Aug;23(8):1067-77.