Details of the Drug

General Information of Drug (ID: DMFUNL1)

Drug Name

Pyridoxine-5'-Phosphate

Synonyms

Pyridoxine phosphate; Pyridoxine 5-phosphate; pyridoxine-5'-phosphate; Pyridoxyl-5-phosphate; Pyridoxol 5-phosphate; 447-05-2; Pyridoxol 5'-phosphate; UNII-RG20W8WYLS; 5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridylmethyl dihydrogen phosphate; PYRIDOXINE 5'-PHOSPHATE; EINECS 207-179-6; NSC 83119; RG20W8WYLS; BRN 0233737; Pyridoxol, 5-(dihydrogen phosphate); [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate; pyridoxine-P; pyridoxine-5P; 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, alpha(3)-(dihydrog

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): 0

Molecular Weight (mw)

249.16

Logarithm of the Partition Coefficient (xlogp)

-1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C8H12NO6P
IUPAC Name: [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Canonical SMILES: CC1=NC=C(C(=C1O)CO)COP(=O)(O)O
InChI: InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
InChIKey: WHOMFKWHIQZTHY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1055
ChEBI ID: CHEBI:28803
CAS Number: 447-05-2
DrugBank ID: DB02209
TTD ID: D0B8JD
INTEDE ID: DR1373

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Pyridoxal phosphate biosynthetic pdxJ (Bact pdxJ)	TTHB48R	PDXJ_ECOLI	Inhibitor	[1]
Ornithine decarboxylase (ODC1)	TTUMGNO	DCOR_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Pyridoxamine-phosphate oxidase (PNPO)_{Main DME}	DE3Z1RA	PNPO_HUMAN	Substrate	[2]

------------------------------------------------------------------------------------

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
Ornithine decarboxylase (ODC1)	DTT	ODC1	5.20E-35	1.58	2.43
Pyridoxamine-phosphate oxidase (PNPO)	DME	PNPO	1.18E-02	6.97E-02	2.83E-01

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.
2	Pyridoxine 5'-phosphate oxidase is a novel therapeutic target and regulated by the TGF-beta signalling pathway in epithelial ovarian cancer. Cell Death Dis. 2017 Dec 13;8(12):3214.