ID: ALA3955070

Max Phase: Preclinical

Molecular Formula: C10H7F5N2O6S

Molecular Weight: 378.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H](C(=O)O)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O

Standard InChI:  InChI=1S/C10H7F5N2O6S/c11-1-2(12)4(14)8(5(15)3(1)13)24(22,23)17-7(10(20)21)6(16)9(18)19/h6-7,17H,16H2,(H,18,19)(H,20,21)/t6-,7?/m0/s1

Standard InChI Key:  AKXRXJBXWQKMKU-PKPIPKONSA-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: 378.23

Molecular Weight (Monoisotopic): 377.9945

AlogP: -0.47

#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: 1.50

CX Basic pKa: 8.63

CX LogP: -2.44

CX LogD: -6.62

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.30

Np Likeness Score: -0.57

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]

2. 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