ID: ALA3937517

Max Phase: Preclinical

Molecular Formula: C10H12N2O6S

Molecular Weight: 288.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H](C(=O)O)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C10H12N2O6S/c11-7(9(13)14)8(10(15)16)12-19(17,18)6-4-2-1-3-5-6/h1-5,7-8,12H,11H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1

Standard InChI Key:  ZHWUOFGFENMPFS-YUMQZZPRSA-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: 288.28

Molecular Weight (Monoisotopic): 288.0416

AlogP: -1.17

#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: 2.20

CX Basic pKa: 8.60

CX LogP: -3.24

CX LogD: -6.38

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -0.76

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