Details of the Drug

General Information of Drug (ID: DMJFOGW)

Drug Name
PMID17600705C23
Synonyms GTPL8146; BDBM26166
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) 371.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H17N5O3S
IUPAC Name
3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide
Canonical SMILES
CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC(=CC=C3)S(=O)(=O)N
InChI
InChI=1S/C17H17N5O3S/c1-11-5-6-13(23)10-15(11)21-16-7-8-19-17(22-16)20-12-3-2-4-14(9-12)26(18,24)25/h2-10,23H,1H3,(H2,18,24,25)(H2,19,20,21,22)
InChIKey
LKLIRPMEYRVLFV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23657507
TTD ID
D04TLI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [1]
Tyrosine-protein kinase Lyn (JTK8) TT1RWNJ LYN_HUMAN Inhibitor [1]
Tyrosine-protein kinase SYK (SYK) TTOU65C KSYK_HUMAN Inhibitor [1]
Tyrosine-protein kinase TXK (TXK) TT8M1DP TXK_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
LCK tyrosine protein kinase (LCK) DTT LCK 4.46E-02 -0.13 -1.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 N-4-Pyrimidinyl-1H-indazol-4-amine inhibitors of Lck: indazoles as phenol isosteres with improved pharmacokinetics. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4363-8.