Details of the Drug

General Information of Drug (ID: DM27J3D)

Drug Name

BLU-554

Synonyms

MGZKYOAQVGSSGC-DLBZAZTESA-N; 1707289-21-1; N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide; BLU554; SCHEMBL16668287; EX-A841; MolPort-044-727-735; s8503; AKOS030632994; CS-5986; ACN-037513; AC-29871; HY-100492; N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-quinazolinyl]amino]tetrahydro-2H-pyran-4-yl]-2-propenamide

Indication

Disease Entry	ICD 11	Status	REF
Hepatocellular carcinoma	2C12.02	Phase 1	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

503.4

Topological Polar Surface Area (xlogp)

4.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C24H24Cl2N4O4
IUPAC Name: N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxan-4-yl]prop-2-enamide
Canonical SMILES: COC1=CC(=C(C(=C1Cl)C2=CC3=CN=C(N=C3C=C2)N[C@@H]4COCC[C@@H]4NC(=O)C=C)Cl)OC
InChI: InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1
InChIKey: MGZKYOAQVGSSGC-DLBZAZTESA-N

Cross-matching ID

PubChem CID: 91885617
CAS Number: 1707289-21-1
TTD ID: D0XZ1D

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
FGFR4 messenger RNA (FGFR4 mRNA)	TT1KX2S	FGFR4_HUMAN	Inhibitor	[1], [2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Clinical pipeline report, company report or official report of ISIS Pharmaceuticals (2011).
4	Pyrido[2,3-d]pyrimidin-7-one inhibitors of cyclin-dependent kinases. J Med Chem. 2000 Nov 30;43(24):4606-16.
5	Biological evaluation of a multi-targeted small molecule inhibitor of tumor-induced angiogenesis. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1950-3.