ID: ALA3981368

Max Phase: Preclinical

Molecular Formula: C9H16KNaO4

Molecular Weight: 250.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)[O-].CCCCC(=O)[O-].[K+].[Na+]

Standard InChI:  InChI=1S/C5H10O2.C4H8O2.K.Na/c1-2-3-4-5(6)7;1-2-3-4(5)6;;/h2-4H2,1H3,(H,6,7);2-3H2,1H3,(H,5,6);;/q;;2*+1/p-2

Standard InChI Key:  LNKHNMFNCDVXIF-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: 250.31

Molecular Weight (Monoisotopic): 250.0583

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