(2E)-3-[3-amino-6-hydroxy-5-methoxy-2-(methylsulfanyl)phenyl]prop-2-enoic acid

ID: ALA4515226

Chembl Id: CHEMBL4515226

PubChem CID: 76286045

Max Phase: Preclinical

Molecular Formula: C11H13NO4S

Molecular Weight: 255.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N)c(SC)c(/C=C/C(=O)O)c1O

Standard InChI:  InChI=1S/C11H13NO4S/c1-16-8-5-7(12)11(17-2)6(10(8)15)3-4-9(13)14/h3-5,15H,12H2,1-2H3,(H,13,14)/b4-3+

Standard InChI Key:  KXUUIRDMWURGHL-ONEGZZNKSA-N

Alternative Forms

1. Parent:

   

   ALA4515226

   (E)-3-(5-amino-2-hydroxy-3-methoxy-6-methylsulfanylphenyl)prop-2-enoic acid

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

Calculated Properties

Molecular Weight: 255.29

Molecular Weight (Monoisotopic): 255.0565

AlogP: 1.80

#Rotatable Bonds: 4

Polar Surface Area: 92.78

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.97

CX Basic pKa: 4.76

CX LogP: 0.40

CX LogD: -1.79

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.33

Np Likeness Score: 0.44

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data