Details of the Drug

General Information of Drug (ID: DM1RP5Q)

Drug Name
K00592a
Synonyms
K00592a; CHEMBL471901; SCHEMBL1222899; GTPL6047; MolPort-044-561-482; ZINC2007259; BDBM50249319; 2-(2-aminoethylamino)-4-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxamide; 2-[(2-aminoethyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrimidine-5-carboxamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.3
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C14H15F3N6O
IUPAC Name
2-(2-aminoethylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
Canonical SMILES
C1=CC(=CC(=C1)NC2=NC(=NC=C2C(=O)N)NCCN)C(F)(F)F
InChI
InChI=1S/C14H15F3N6O/c15-14(16,17)8-2-1-3-9(6-8)22-12-10(11(19)24)7-21-13(23-12)20-5-4-18/h1-3,6-7H,4-5,18H2,(H2,19,24)(H2,20,21,22,23)
InChIKey
FQNFLNSVHWCZML-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9549296
TTD ID
D0T4MJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase SYK (SYK) TTOU65C KSYK_HUMAN Inhibitor [1]
Tyrosine-protein kinase ZAP-70 (ZAP-70) TTUMHT8 ZAP70_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase SYK (SYK) DTT SYK 5.20E-02 -0.57 -0.67
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthetic studies on novel Syk inhibitors. Part 1: Synthesis and structure-activity relationships of pyrimidine-5-carboxamide derivatives. Bioorg Med Chem. 2005 Aug 15;13(16):4936-51.