ID: ALA3974720

Max Phase: Preclinical

Molecular Formula: C11H14N2O6S

Molecular Weight: 302.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)NC(C(=O)O)[C@H](N)C(=O)O)cc1

Standard InChI:  InChI=1S/C11H14N2O6S/c1-6-2-4-7(5-3-6)20(18,19)13-9(11(16)17)8(12)10(14)15/h2-5,8-9,13H,12H2,1H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1

Standard InChI Key:  QECYIKYYAOOLLH-IENPIDJESA-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: 302.31

Molecular Weight (Monoisotopic): 302.0573

AlogP: -0.86

#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: 2.22

CX Basic pKa: 8.61

CX LogP: -2.70

CX LogD: -5.86

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.53

Np Likeness Score: -0.82

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