Details of the Drug

General Information of Drug (ID: DM8RJTB)

Drug Name
LY3295668
Synonyms
1919888-06-4; (2R,4R)-1-(3-Chloro-2-fluorobenzyl)-4-((3-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)pyridin-2-yl)methyl)-2-methylpiperidine-4-carboxylic acid; AK-01; LY-3295668; (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid; UNII-1WX8O5XV4R; 1WX8O5XV4R; SCHEMBL17747406; NSC816863; NSC-816863; Aurora A kinase inhibitor LY3295668; HY-114258; CS-0080775; LY3295668 (AK-01); A16869; (2R,4R)-1-[(3-Chloro-2-fluoro-phenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridyl]methyl]-2-methyl-piperidine-4-carboxylic acid; 1-((3-Chloro-2-fluorophenyl)methyl)-4-((3-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-2-methyl-, (2R,4R)-,4-piperidinecarboxylic acid; 4-Piperidinecarboxylic acid, 1-((3-chloro-2-fluorophenyl)methyl)-4-((3-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-2-methyl-, (2R,4R)-; EG7
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 489.9
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H26ClF2N5O2
IUPAC Name
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-2-methylpiperidine-4-carboxylic acid
Canonical SMILES
C[C@@H]1C[C@](CCN1CC2=C(C(=CC=C2)Cl)F)(CC3=C(C=CC(=N3)NC4=NNC(=C4)C)F)C(=O)O
InChI
InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1
InChIKey
YQQZZYYQTCPEAS-OYLFLEFRSA-N
Cross-matching ID
PubChem CID
121333423
CAS Number
1919888-06-4
TTD ID
D3QEZ2

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aurora kinase A (AURKA) TTPS3C0 AURKA_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 Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aurora kinase A (AURKA) DTT AURKA 9.41E-46 -1.78 -2.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03092934) A Study of AK-01 (LY3295668) in Solid Tumors. U.S. National Institutes of Health.
2 Aurora A-Selective Inhibitor LY3295668 Leads to Dominant Mitotic Arrest, Apoptosis in Cancer Cells, and Shows Potent Preclinical Antitumor Efficacy. Mol Cancer Ther. 2019 Dec;18(12):2207-2219.