Details of the Drug

General Information of Drug (ID: DMP3QSA)

Drug Name

Quinazoline derivative 9

Synonyms

PMID26161698-Compound-47

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

450.5

Topological Polar Surface Area (xlogp)

4.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C27H26N6O
IUPAC Name: 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile
Canonical SMILES: CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C=C(C=C3)CCNC4=NC=NC5=C4C=C(C=C5)C#N
InChI: InChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31)
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
MEK kinase kinase 2 (MAP4K2)	TTQFRP0	M4K2_HUMAN	Inhibitor	[2]
SPS1/STE20-related protein kinase YSK4 (YSK4)	TTRHJA3	M3K19_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03065010) Study of BCD-115 in Women With ER(+) HER2(-) Local Advanced and Metastatic Breast Cancer. U.S. National Institutes of Health.
2	Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.
3	Discovery of type II inhibitors of TGFbeta-activated kinase 1 (TAK1) and mitogen-activated protein kinase kinase kinase kinase 2 (MAP4K2). J Med Chem. 2015 Jan 8;58(1):183-96.