(S)-(1-(3'-Mercapto-2'-methylpropanamido)methyl)boronic Acid

ID: ALA4450628

PubChem CID: 138455166

Max Phase: Preclinical

Molecular Formula: C5H12BNO3S

Molecular Weight: 177.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CS)C(=O)NCB(O)O

Standard InChI:  InChI=1S/C5H12BNO3S/c1-4(2-11)5(8)7-3-6(9)10/h4,9-11H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

Standard InChI Key:  HXSZVYICUWXMQS-SCSAIBSYSA-N

Molfile:  

 
     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6422   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -3.6196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735   -3.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972   -3.6196    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091   -3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972   -4.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4450628

   ---

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: 177.03

Molecular Weight (Monoisotopic): 177.0631

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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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