ID: ALA3967211

Max Phase: Preclinical

Molecular Formula: C14H14N2O6S

Molecular Weight: 338.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H](C(=O)O)C(NS(=O)(=O)c1cccc2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C14H14N2O6S/c15-11(13(17)18)12(14(19)20)16-23(21,22)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12,16H,15H2,(H,17,18)(H,19,20)/t11-,12?/m0/s1

Standard InChI Key:  QTKQWWVIXJJZGN-PXYINDEMSA-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: 338.34

Molecular Weight (Monoisotopic): 338.0573

AlogP: -0.02

#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: 2.53

CX Basic pKa: 8.59

CX LogP: -2.14

CX LogD: -5.34

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.67

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