ID: ALA3907604

Max Phase: Preclinical

Molecular Formula: C4H4Na2O4

Molecular Weight: 162.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([O-])CCC(=O)[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2

Standard InChI Key:  ZDQYSKICYIVCPN-UHFFFAOYSA-L

Molecule Features

Natural Product: No

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: 162.05

Molecular Weight (Monoisotopic): 161.9905

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1.  (2001)  Identification of modulators of GPR41 or GPR42 activity, 

Source

Source(1):

• Patent Bioactivity Data