ID: ALA3920488

Max Phase: Preclinical

Molecular Formula: C12H14N2O7S

Molecular Weight: 330.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc(S(=O)(=O)NC(C(=O)O)[C@H](N)C(=O)O)cc1

Standard InChI:  InChI=1S/C12H14N2O7S/c1-6(15)7-2-4-8(5-3-7)22(20,21)14-10(12(18)19)9(13)11(16)17/h2-5,9-10,14H,13H2,1H3,(H,16,17)(H,18,19)/t9-,10?/m0/s1

Standard InChI Key:  XMYKJOBTTGFNKX-RGURZIINSA-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: 330.32

Molecular Weight (Monoisotopic): 330.0522

AlogP: -0.97

#Rotatable Bonds: 7

Polar Surface Area: 163.86

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.98

CX Basic pKa: 8.40

CX LogP: -3.58

CX LogD: -6.86

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: -0.69

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