ID: ALA1686

Max Phase: Preclinical

Molecular Formula: C5H6O5

Molecular Weight: 146.10

Molecule Type: Small molecule

Representations

Synonyms (3): 2-Oxoglutarate | 2-Oxopentanedioic Acid | Alpha-Ketoglutarate
Synonyms from Alternative Forms(3):

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

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

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: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.66

CX Basic pKa:

CX LogP: -0.11

CX LogD: -6.86

Aromatic Rings: 0

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