Details of the Drug

General Information of Drug (ID: DMTFHPI)

Drug Name
Phosphonothreonine
Synonyms
phosphothreonine; O-phospho-L-threonine; 1114-81-4; L-Threonine O-phosphate; (2S,3R)-2-amino-3-(phosphonooxy)butanoic acid; O-Phosphothreonine; L-Threonine phosphate; Threoninium dihydrogen phosphate; O-phosphono-L-threonine; L-Threonine O-3-phosphate; O3-phosphothreonine; PHOSPHONOTHREONINE; 27530-80-9; threonine phosphate ester; (2S,3R)-2-amino-3-hydroxybutanoic acid 3-phosphate; Threonine, O-phosphono-; H-Thr(PO3H2)-OH; C4H10NO6P; phospho-l-threonine; EINECS 214-217-5; Synonyms Sources; (S)-2-Amino-3-hydroxybutanoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 199.1
Logarithm of the Partition Coefficient (xlogp) -4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C4H10NO6P
IUPAC Name
(2R,3S)-2-amino-3-phosphonooxybutanoic acid
Canonical SMILES
C[C@@H]([C@H](C(=O)O)N)OP(=O)(O)O
InChI
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m0/s1
InChIKey
USRGIUJOYOXOQJ-STHAYSLISA-N
Cross-matching ID
PubChem CID
10976469
CAS Number
96193-69-0
DrugBank ID
DB02482
TTD ID
D05BHG
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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 [1]
Cyclin-dependent kinase 7 (CDK7) TTQYF7G CDK7_HUMAN Inhibitor [1]
Extracellular signal-regulated kinase 2 (ERK2) TT4TQBX MK01_HUMAN Inhibitor [1]
MAP kinase p38 (MAPK12) TTYT93M MK12_HUMAN Inhibitor [1]
Protein kinase C theta (PRKCQ) TT8QL1J KPCT_HUMAN Inhibitor [1]
Rhodopsin (RHO) TTH0KSX OPSD_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
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 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.