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

ID: ALA4473695

Chembl Id: CHEMBL4473695

PubChem CID: 76286044

Max Phase: Preclinical

Molecular Formula: C12H15NO4S

Molecular Weight: 269.32

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H15NO4S/c1-3-17-10(15)5-4-7-11(16)9(14)6-8(13)12(7)18-2/h4-6,14,16H,3,13H2,1-2H3/b5-4+

Standard InChI Key:  LQZZTDOBHZBKNU-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA4473695

   ethyl (E)-3-(5-amino-2,3-dihydroxy-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: 269.32

Molecular Weight (Monoisotopic): 269.0722

AlogP: 1.98

#Rotatable Bonds: 4

Polar Surface Area: 92.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.65

CX Basic pKa: 4.15

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.19

Np Likeness Score: 0.52

References

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

Source

Source(1):

• Patent Bioactivity Data