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]
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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
CAS Number: 1494684-28-4
TTD ID: DYF2N4

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.