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

ID: ALA4552253

Chembl Id: CHEMBL4552253

PubChem CID: 76286043

Max Phase: Preclinical

Molecular Formula: C10H11NO4S

Molecular Weight: 241.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1c(N)cc(O)c(O)c1/C=C/C(=O)O

Standard InChI:  InChI=1S/C10H11NO4S/c1-16-10-5(2-3-8(13)14)9(15)7(12)4-6(10)11/h2-4,12,15H,11H2,1H3,(H,13,14)/b3-2+

Standard InChI Key:  JAUYVHBGPOORII-NSCUHMNNSA-N

Alternative Forms

1. Parent:

   

   ALA4552253

   (E)-3-(5-amino-2,3-dihydroxy-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: 241.27

Molecular Weight (Monoisotopic): 241.0409

AlogP: 1.50

#Rotatable Bonds: 3

Polar Surface Area: 103.78

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.85

CX Basic pKa: 4.79

CX LogP: 0.19

CX LogD: -1.97

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.21

Np Likeness Score: 0.74

References

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

Source

Source(1):

• Patent Bioactivity Data