ID: ALA3950379

Max Phase: Preclinical

Molecular Formula: C10H11ClN2O6S

Molecular Weight: 322.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H](C(=O)O)C(NS(=O)(=O)c1cccc(Cl)c1)C(=O)O

Standard InChI:  InChI=1S/C10H11ClN2O6S/c11-5-2-1-3-6(4-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1

Standard InChI Key:  UKRLHWGNMLLOIW-JAMMHHFISA-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: 322.73

Molecular Weight (Monoisotopic): 322.0026

AlogP: -0.52

#Rotatable Bonds: 6

Polar Surface Area: 146.79

Molecular Species: ZWITTERION

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.15

CX Basic pKa: 8.56

CX LogP: -2.58

CX LogD: -5.79

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: -1.22

References

1. Hansen JC, Bjørn-Yoshimoto WE, Bisballe N, Nielsen B, Jensen AA, Bunch L..  (2016)  β-Sulfonamido Functionalized Aspartate Analogues as Excitatory Amino Acid Transporter Inhibitors: Distinct Subtype Selectivity Profiles Arising from Subtle Structural Differences.,  59  (19): [PMID:27636002] [10.1021/acs.jmedchem.6b01066]

Source

Source(1):

• Scientific Literature