ID: ALA3939524

Max Phase: Preclinical

Molecular Formula: C16H16N2O6S

Molecular Weight: 364.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H](C(=O)O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C16H16N2O6S/c17-13(15(19)20)14(16(21)22)18-25(23,24)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14,18H,17H2,(H,19,20)(H,21,22)/t13-,14?/m0/s1

Standard InChI Key:  PDTYFUFTPPYALH-LSLKUGRBSA-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: 364.38

Molecular Weight (Monoisotopic): 364.0729

AlogP: 0.50

#Rotatable Bonds: 7

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: 2.36

CX Basic pKa: 8.60

CX LogP: -1.53

CX LogD: -4.71

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -0.63

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