ID: ALA2087634

Max Phase: Preclinical

Molecular Formula: C12H12N2O3S

Molecular Weight: 264.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1

Standard InChI:  InChI=1S/C12H12N2O3S/c1-7(15)13-9-4-2-3-8(5-9)11-14-10(6-18-11)12(16)17/h2-5,10H,6H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1

Standard InChI Key:  GBYSQHSHABWUQZ-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: 264.31

Molecular Weight (Monoisotopic): 264.0569

AlogP: 1.59

#Rotatable Bonds: 3

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: 3.33

CX Basic pKa: 1.35

CX LogP: 1.14

CX LogD: -2.16

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -0.44

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