ID: ALA4851104

Max Phase: Preclinical

Molecular Formula: C6H8O5

Molecular Weight: 160.12

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C6H8O5/c1-3(5(8)9)2-4(7)6(10)11/h4,7H,1-2H2,(H,8,9)(H,10,11)

Standard InChI Key:  UEBQCRUWROCTOK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 160.12

Molecular Weight (Monoisotopic): 160.0372

AlogP: -0.54

#Rotatable Bonds: 4

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.32

CX Basic pKa:

CX LogP: -0.37

CX LogD: -6.90

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.48

Np Likeness Score: 1.73

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