ID: ALA4167648

Max Phase: Preclinical

Molecular Formula: C12H15NO4S

Molecular Weight: 269.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C12H15NO4S/c1-7(6-18)11(15)13-10(12(16)17)8-2-4-9(14)5-3-8/h2-5,7,10,14,18H,6H2,1H3,(H,13,15)(H,16,17)/t7-,10-/m1/s1

Standard InChI Key:  XFVAHOYBWXJSDW-GMSGAONNSA-N

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

Properties

Molecular Weight: 269.32

Molecular Weight (Monoisotopic): 269.0722

AlogP: 1.20

#Rotatable Bonds: 5

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.62

CX Basic pKa:

CX LogP: 1.52

CX LogD: -1.82

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: 0.09

References

1. Liu S, Jing L, Yu ZJ, Wu C, Zheng Y, Zhang E, Chen Q, Yu Y, Guo L, Wu Y, Li GB..  (2018)  ((S)-3-Mercapto-2-methylpropanamido)acetic acid derivatives as metallo-β-lactamase inhibitors: Synthesis, kinetic and crystallographic studies.,  145  [PMID:29353720] [10.1016/j.ejmech.2018.01.032]

Source

Source(1):

• Scientific Literature