ID: ALA3894651

Max Phase: Preclinical

Molecular Formula: C11H11F3N2O6S

Molecular Weight: 356.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H11F3N2O6S/c12-11(13,14)5-2-1-3-6(4-5)23(21,22)16-8(10(19)20)7(15)9(17)18/h1-4,7-8,16H,15H2,(H,17,18)(H,19,20)/t7-,8?/m0/s1

Standard InChI Key:  FATMQFBYVIKULP-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: 356.28

Molecular Weight (Monoisotopic): 356.0290

AlogP: -0.15

#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: 2.42

CX Basic pKa: 8.60

CX LogP: -2.28

CX LogD: -5.48

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -1.23

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