ID: ALA280572

Max Phase: Preclinical

Molecular Formula: C9H12N2O4S

Molecular Weight: 244.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccccc1S(=O)(=O)CC(N)C(=O)O

Standard InChI:  InChI=1S/C9H12N2O4S/c10-6-3-1-2-4-8(6)16(14,15)5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)

Standard InChI Key:  JJUXYMMPJKOKBD-UHFFFAOYSA-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: 244.27

Molecular Weight (Monoisotopic): 244.0518

AlogP: -0.55

#Rotatable Bonds: 4

Polar Surface Area: 123.48

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.57

CX Basic pKa: 7.73

CX LogP: -3.23

CX LogD: -3.39

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -0.45

References

1. Drysdale MJ, Reinhard JF..  (1998)  S-aryl cysteine S,S-dioxides as inhibitors of mammalian kynureninase.,  8  (2): [PMID:9871640] [10.1016/s0960-894x(97)10209-8]

Source

Source(1):

• Scientific Literature