N-((S)-1-Mercaptomethyl-2-phenyl-ethyl)-acetamide

ID: ALA423778

PubChem CID: 16723297

Max Phase: Preclinical

Molecular Formula: C11H15NOS

Molecular Weight: 209.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](CS)Cc1ccccc1

Standard InChI:  InChI=1S/C11H15NOS/c1-9(13)12-11(8-14)7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3,(H,12,13)/t11-/m0/s1

Standard InChI Key:  MIIWZLSUWIYCIH-NSHDSACASA-N

Molfile:  

     RDKit          2D

 15 15  0  0  1  0  0  0  0  0999 V2000
    3.2792   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -0.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -1.3042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  4  5  1  1
  6  8  1  0
  7  5  1  0
  8  4  1  0
  9  1  1  0
 10  7  2  0
 11  7  1  0
 12 11  2  0
 13 10  1  0
 14 12  1  0
  4 15  1  6
 14 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA423778

   N-((S)-1-Mercaptomethyl-2-phenyl-ethyl)-acetamide

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

Calculated Properties

Molecular Weight: 209.31

Molecular Weight (Monoisotopic): 209.0874

AlogP: 1.66

#Rotatable Bonds: 4

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.04

CX Basic pKa: ┄

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.73

Np Likeness Score: -0.09

References

1. Han MS, Oh DJ, Kim DH..  (2004)  Inhibition of alpha-chymotrypsin with thiol-bearing substrate analogues in the presence of zinc ion.,  14  (3): [PMID:14741272] [10.1016/j.bmcl.2003.11.058]

Source

Source(1):

• Scientific Literature