[(1S)-1-((2'S)-(3'-Mercapto-2'-methylpropanamido))-2-phenylethyl]boronic Acid

ID: ALA4464521

PubChem CID: 155530513

Max Phase: Preclinical

Molecular Formula: C12H18BNO3S

Molecular Weight: 267.16

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11-/m1/s1

Standard InChI Key:  FYDJFEUAPCQUQY-MWLCHTKSSA-N

Molfile:  

 
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   22.9183   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6301   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3378   -4.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6301   -3.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0497   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7615   -4.3914    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   26.4733   -3.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7615   -5.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0497   -3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7574   -2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4650   -3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1722   -2.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1726   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4599   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7556   -1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2116   -3.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5029   -4.3878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9162   -5.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
 16 17  1  0
  1 18  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4464521

   ---

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: 267.16

Molecular Weight (Monoisotopic): 267.1100

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Np Likeness Score: ┄

References

1. Wang YL, Liu S, Yu ZJ, Lei Y, Huang MY, Yan YH, Ma Q, Zheng Y, Deng H, Sun Y, Wu C, Yu Y, Chen Q, Wang Z, Wu Y, Li GB..  (2019)  Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-β-lactamases.,  62  (15): [PMID:31269398] [10.1021/acs.jmedchem.9b00735]

Source

Source(1):

• Scientific Literature