ID: ALA3947455

Max Phase: Preclinical

Molecular Formula: C11H12N2O8S

Molecular Weight: 332.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H12N2O8S/c12-7(10(16)17)8(11(18)19)13-22(20,21)6-3-1-2-5(4-6)9(14)15/h1-4,7-8,13H,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1

Standard InChI Key:  JGIPPEMTFCVDFK-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: 332.29

Molecular Weight (Monoisotopic): 332.0314

AlogP: -1.47

#Rotatable Bonds: 7

Polar Surface Area: 184.09

Molecular Species: ZWITTERION

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.86

CX Basic pKa: 8.60

CX LogP: -3.47

CX LogD: -10.04

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.40

Np Likeness Score: -0.84

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