ID: ALA4211059

Max Phase: Preclinical

Molecular Formula: C15H14ClNO3

Molecular Weight: 291.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](Cc1cc(Cl)cc(-c2cccc(O)c2)c1)C(=O)O

Standard InChI:  InChI=1S/C15H14ClNO3/c16-12-5-9(6-14(17)15(19)20)4-11(7-12)10-2-1-3-13(18)8-10/h1-5,7-8,14,18H,6,17H2,(H,19,20)/t14-/m0/s1

Standard InChI Key:  BVVVTCHBCLYRTJ-AWEZNQCLSA-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: 291.73

Molecular Weight (Monoisotopic): 291.0662

AlogP: 2.67

#Rotatable Bonds: 4

Polar Surface Area: 83.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.97

CX Basic pKa: 9.27

CX LogP: 0.76

CX LogD: 0.76

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: 0.21

References

1. Szymańska E, Nielsen B, Johansen TN, Cuñado Moral AM, Pickering DS, Szczepańska K, Mickowska A, Kieć-Kononowicz K..  (2017)  Pharmacological characterization and binding modes of novel racemic and optically active phenylalanine-based antagonists of AMPA receptors.,  138  [PMID:28738307] [10.1016/j.ejmech.2017.07.007]

Source

Source(1):

• Scientific Literature