alpha-ketoglutarate

ID: ALA1686

Chembl Id: CHEMBL1686

Cas Number: 17091-15-5

PubChem CID: 51

Product Number: K105570B

Max Phase: Preclinical

Molecular Formula: C5H6O5

Molecular Weight: 146.10

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Oxoglutarate | 2-Oxopentanedioic Acid | Alpha-Ketoglutarate | 2-ketoglutaric acid|2-Oxopentanedioic acid|328-50-7|2-oxoglutaric acid|alpha-ketoglutaric acid|alpha-ketoglutarate|2-oxoglutarate|Oxoglutaric acid|Oxoglutarate|alpha Ketoglutarate|2-Oxo-1,5-pentanedioic acid|oxogluric acid|Pentanedioic acid, 2-oxo-|Alphaketoglutaric acid|alpha-Oxoglutaric acid|Oxoglurate|Glutaric acid, 2-oxo-|Glutaric acid, alpha keto|2-ketoglutarate|2-Oxo-Glutaric Acid|Pentanedioic acid, oxo-|a-ketoglutaric acid|keShow More⌵

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

Standard InChI:  InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

Standard InChI Key:  KPGXRSRHYNQIFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1686

   ALPHA-KETOGLUTARIC ACID

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 146.10

Molecular Weight (Monoisotopic): 146.0215

AlogP: -0.50

#Rotatable Bonds: 4

Polar Surface Area: 91.67

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.66

CX Basic pKa: ┄

CX LogP: -0.11

CX LogD: -6.86

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.52

Np Likeness Score: 0.84

References

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Source

Source(8):

• Scientific Literature
• PubChem BioAssays
• TP-search Transporter Database
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• RESOLUTE - Research Empowerment on Solute Carriers
• Fraunhofer HDAC6