ethyl (E)-3-(5-amino-2-hydroxy-3-methoxy-6-methylsulfanylphenyl)prop-2-enoate

ID: ALA4529653

Chembl Id: CHEMBL4529653

PubChem CID: 76286042

Max Phase: Preclinical

Molecular Formula: C13H17NO4S

Molecular Weight: 283.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C=C/c1c(O)c(OC)cc(N)c1SC

Standard InChI:  InChI=1S/C13H17NO4S/c1-4-18-11(15)6-5-8-12(16)10(17-2)7-9(14)13(8)19-3/h5-7,16H,4,14H2,1-3H3/b6-5+

Standard InChI Key:  DCFOPGAGBKGJMG-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4529653

   ethyl (E)-3-(5-amino-2-hydroxy-3-methoxy-6-methylsulfanylphenyl)prop-2-enoate

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: 283.35

Molecular Weight (Monoisotopic): 283.0878

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 81.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.73

CX Basic pKa: 4.14

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.28

Np Likeness Score: 0.25

References

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

Source

Source(1):

• Patent Bioactivity Data