Details of the Drug

General Information of Drug (ID: DMUMHXT)

Drug Name
CYC116
Synonyms
693228-63-6; CYC-116; CYC116; CHEMBL482967; Kinome_636; 4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine; 4-Methyl-5-(2-((4-morpholinophenyl)amino)-pyrimidin-4-yl)thiazol-2-amine; 4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine; 4-methyl-5-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)thiazol-2-amine; 2uue; CYC 116; GPSZYOIFQZPWEJ-UHFFFAOYSA-N; 2c5t; AC1O4WKE; MLS006011244; SCHEMBL2074998; SYN1034; EX-A753; CYC-116/CYC116; MolPort-009-679-476; HMS3244O12; HMS3244P11; BCPP000273
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 368.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H20N6OS
IUPAC Name
4-methyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
Canonical SMILES
CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4
InChI
InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
InChIKey
GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6420138
DrugBank ID
DB05198
TTD ID
D0CY1B
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]
Aurora kinase B (AURKB) TT5LS6T AURKB_HUMAN Inhibitor [2]
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_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
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00560716) A Phase I Pharmacologic Study of CYC116, an Oral Aurora Kinase Inhibitor, in Patients With Advanced Solid Tumors. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of Cyclacel.