General Information of Drug (ID: DMMZOYN)

Drug Name
ABT-348
Synonyms
ILORASERTIB; ABT-348; 1227939-82-3; UNII-6L5D03D975; ABT 348; ABT348; 6L5D03D975; A-968660; Abbott-969660; Ilorasertib [USAN:INN]; Ilorasertib (USAN); Kinome_405; GTPL9914; A-968660.0; SCHEMBL3381224; CHEMBL1980297; DTXSID10153718; WPHKIQPVPYJNAX-UHFFFAOYSA-N; BCP07256; ZINC63298074; BDBM50381716; SB16853; CS-6804; DB11694; KB-74395; HY-16018; US8722890, 1; Z-3287; US8722890, 2; D10423; N-(4-{4-amino-7-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl}phenyl)-N'-(3-fluorophenyl)urea
Indication
Disease Entry ICD 11 Status REF
Haematological malignancy 2B33.Y Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 488.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H21FN6O2S
IUPAC Name
1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
Canonical SMILES
C1=CC(=CC(=C1)F)NC(=O)NC2=CC=C(C=C2)C3=CSC4=C3C(=NC=C4C5=CN(N=C5)CCO)N
InChI
InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
InChIKey
WPHKIQPVPYJNAX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46207586
CAS Number
1227939-82-3
DrugBank ID
DB11694
TTD ID
D08HOM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aurora kinase A (AURKA) TTPS3C0 AURKA_HUMAN Modulator [2]
Aurora kinase B (AURKB) TT5LS6T AURKB_HUMAN Modulator [2]
Aurora kinase C (AURKC) TTLYXIT AURKC_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Haematological malignancy
ICD Disease Classification 2B33.Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aurora kinase A (AURKA) DTT AURKA 9.41E-46 -1.78 -2.05
Aurora kinase B (AURKB) DTT AURKB 3.52E-36 -0.82 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02478320) Phase II Study of Ilorasertib (ABT348) in Patients With CDKN2A Deficient Solid Tumors.
2 Preclinical characterization of ABT-348, a kinase inhibitor targeting the aurora, vascular endothelial growth factor receptor/platelet-derived growth factor receptor, and Src kinase families. J Pharmacol Exp Ther. 2012 Dec;343(3):617-27.