ID: ALA2086406

Max Phase: Preclinical

Molecular Formula: C13H14N2O3S

Molecular Weight: 278.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1)NCC1=N[C@H](C(=O)O)CS1

Standard InChI:  InChI=1S/C13H14N2O3S/c16-11(6-9-4-2-1-3-5-9)14-7-12-15-10(8-19-12)13(17)18/h1-5,10H,6-8H2,(H,14,16)(H,17,18)/t10-/m0/s1

Standard InChI Key:  DWGVKJUUAYFGSB-JTQLQIEISA-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: 278.33

Molecular Weight (Monoisotopic): 278.0725

AlogP: 0.94

#Rotatable Bonds: 5

Polar Surface Area: 78.76

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.54

CX Basic pKa: 1.27

CX LogP: 0.90

CX LogD: -2.47

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -0.49

References

1. Chen P, Horton LB, Mikulski RL, Deng L, Sundriyal S, Palzkill T, Song Y..  (2012)  2-Substituted 4,5-dihydrothiazole-4-carboxylic acids are novel inhibitors of metallo-β-lactamases.,  22  (19): [PMID:22921080] [10.1016/j.bmcl.2012.08.012]

Source

Source(1):

• Scientific Literature