Details of the Drug

General Information of Drug (ID: DMPYW28)

Drug Name
CG-806
Synonyms
1370466-81-1; UNII-7W3FGR71NN; 7W3FGR71NN; 1-(3-fluoro-4-(7-(4-methyl-1H-imidazol-2-yl)-1-oxoisoindolin-4-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea; SCHEMBL1292507; EX-A2932; NSC810717; CG'806; CG-806; NSC-810717; CG-026806; HY-112646; CS-0058852; 1-(3-Fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindo-1-4-yl)-phenyl)-3-(3-trifluoromethyl-phenyl)urea; Urea, N-(4-(2,3-dihydro-7-(5-methyl-1H-imidazol-2-yl)-1-oxo-1H-isoindol-4-yl)-3-fluorophenyl)-N'-(3-(trifluoromethyl)phenyl)-
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 509.5
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H19F4N5O2
IUPAC Name
1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Canonical SMILES
CC1=CN=C(N1)C2=C3C(=C(C=C2)C4=C(C=C(C=C4)NC(=O)NC5=CC=CC(=C5)C(F)(F)F)F)CNC3=O
InChI
InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37)
InChIKey
BOLRZWTVMUHQQU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
66981446
ChEBI ID
CHEMBL5172091
CAS Number
1370466-81-1
UNII
7W3FGR71NN
DrugBank ID
DB18632
TTD ID
DT3BA1
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase BTK (ATK) TTGM6VW BTK_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute myeloid leukaemia
ICD Disease Classification 2A60
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase BTK (ATK) DTT BTK 3.54E-01 0.24 0.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04477291) A Study of CG-806 in Patients With Relapsed or Refractory Acute Myeloid Leukemia. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of Aptose Biosciences.