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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.