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
Logarithm of the Partition Coefficient (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
PubChem CID
71661259
ChEBI ID
CHEMBL4076837
CAS Number
1449228-40-3
TTD ID
D02GNH
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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
MEK kinase kinase 2 (MAP4K2) TTQFRP0 M4K2_HUMAN Inhibitor [2]
SPS1/STE20-related protein kinase YSK4 (YSK4) TTRHJA3 M3K19_HUMAN Inhibitor [2]
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.