Details of the Drug

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]
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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
UNII: 6L5D03D975
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.