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Compounds
ALA4870693

2-hydroxypentanedioic acid

ID: ALA4870693

Cas Number: 2889-31-8

PubChem CID: 43

Max Phase: Preclinical

Molecular Formula: C5H8O5

Molecular Weight: 148.11

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: O=C(O)CCC(O)C(=O)O

Standard InChI: InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)

Standard InChI Key: HWXBTNAVRSUOJR-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
    8.8000   -8.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5145   -8.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290   -8.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434   -8.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6579   -8.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434   -7.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -8.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -8.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -7.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290   -9.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  7  8  1  0
  7  9  2  0
  3 10  1  0
M  END

Alternative Forms

Parent:

ALA4870693
2-Hydroxyglutaric acid

Associated Targets(Human)

TET2 Tchem Methylcytosine dioxygenase TET2 (57 Activities)

Discover Target: TET2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 148.11	Molecular Weight (Monoisotopic): 148.0372	AlogP: -0.70	#Rotatable Bonds: 4
Polar Surface Area: 94.83	Molecular Species: ACID	HBA: 3	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.28	CX Basic pKa: ┄	CX LogP: -0.82	CX LogD: -7.35
Aromatic Rings: ┄	Heavy Atoms: 10	QED Weighted: 0.49	Np Likeness Score: 1.52

References

1. Tiwari AD, Guan Y, Grabowski DR, Maciejewski JP, Jha BK, Phillips JG.. (2021) SAR insights into TET2 catalytic domain inhibition: Synthesis of 2-Hydroxy-4-Methylene-pentanedicarboxylates., 39 [PMID:33894507] [10.1016/j.bmc.2021.116141]

Source

Source(1):

Scientific Literature

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