Details of the Drug

General Information of Drug (ID: DMRQ4L6)

Drug Name
HHCYH33
Synonyms
CYH33; UNII-RCA38L4HB5; RCA38L4HB5; 1494684-28-4; Methyl (5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate; CYH 33; CYH-33; SCHEMBL16622890; BDBM330295; HY-123938; CS-0087546; US9724352, I-33; Carbamic acid, N-(5-(6-((4-(methylsulfonyl)-1-piperazinyl)methyl)-4-(4-morpholinyl)pyrrolo(2,1-F)(1,2,4)triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl)-, methyl ester; Methyl N-(5-(6-((4-(methylsulfonyl)-1-piperazinyl)methyl)-4-(4-morpholinyl)pyrrolo(2,1-F)(1,2,4)triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl)carbamate; methyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate
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): 2 Molecular Weight (mw) 598.6
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C24H29F3N8O5S
IUPAC Name
methyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate
Canonical SMILES
COC(=O)NC1=NC=C(C(=C1)C(F)(F)F)C2=NN3C=C(C=C3C(=N2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O)C
InChI
InChI=1S/C24H29F3N8O5S/c1-39-23(36)29-20-12-18(24(25,26)27)17(13-28-20)21-30-22(33-7-9-40-10-8-33)19-11-16(15-35(19)31-21)14-32-3-5-34(6-4-32)41(2,37)38/h11-13,15H,3-10,14H2,1-2H3,(H,28,29,36)
InChIKey
KTLQDDGRBDLKMN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72550012
ChEBI ID
CHEMBL4800252
CAS Number
1494684-28-4
TTD ID
DYF2N4
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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
PI3-kinase alpha (PIK3CA) TTEUNMR PK3CA_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Breast tissue
The Studied Disease Breast cancer [ICD-11:2C82]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PI3-kinase alpha (PIK3CA) DTT PIK3CA 1.59E-38 -0.65 -1.11
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04856371) Study of CYH33 in Combination With Endocrine Therapy With or Without Palbociclib in Patients With HR+, HER2- Advanced Breast Cancer. U.S. National Institutes of Health.
2 Adaptive resistance to PI3Kalpha-selective inhibitor CYH33 is mediated by genomic and transcriptomic alterations in ESCC cells. Cell Death Dis. 2021 Jan 14;12(1):85.