Details of the Drug

General Information of Drug (ID: DMAYTRK)

Drug Name
H3B-6527
Synonyms
MBWRLLRCTIYXDW-UHFFFAOYSA-N; 1702259-66-2; UNII-4HTE364XIK; 4HTE364XIK; N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide; Eisai/H3 Biomedicine; CHEMBL3939295; SCHEMBL16659467; BDBM249396; EX-A1510; BCP17555; ZINC521836463; AKOS032960479; H3B6527; CS-5830; ACN-037543; AK684091; AC-29878; HY-100491; US9434697, 108; N-(2-((6-(3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylureido)pyrimidin-4-yl)amino)-5-(4-ethylpiperazin-1-yl)phenyl)acryla
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) 629.5
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C29H34Cl2N8O4
IUPAC Name
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
Canonical SMILES
CCN1CCN(CC1)C2=CC(=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl)NC(=O)C=C
InChI
InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)
InChIKey
MBWRLLRCTIYXDW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118029202
ChEBI ID
CHEMBL3939295
CAS Number
1702259-66-2
UNII
4HTE364XIK
DrugBank ID
DB15169
TTD ID
D0D6XT
INTEDE ID
DR1800
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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]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [2]
Cytochrome P450 3A5 (CYP3A5) DEIBDNY CP3A5_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) 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 Correlation of the in vitro biotransformation of H3B-6527 in dog and human hepatocytes with the in vivo metabolic profile of 14C-H3B-6527 in a dog mass balance study. Xenobiotica. 2020 Apr;50(4):458-467.