(R)-2-Amino-3-(3'-hydroxybiphenyl-3-yl)propanoic Acid

ID: ALA3759959

Chembl Id: CHEMBL3759959

PubChem CID: 102515535

Max Phase: Preclinical

Molecular Formula: C15H15NO3

Molecular Weight: 257.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O

Standard InChI:  InChI=1S/C15H15NO3/c16-14(15(18)19)8-10-3-1-4-11(7-10)12-5-2-6-13(17)9-12/h1-7,9,14,17H,8,16H2,(H,18,19)/t14-/m1/s1

Standard InChI Key:  KLQKIRKWYATAMF-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA3759959

   (R)-2-Amino-3-(3'-Hydroxybiphenyl-3-Yl)propanoic Acid

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

Calculated Properties

Molecular Weight: 257.29

Molecular Weight (Monoisotopic): 257.1052

AlogP: 2.01

#Rotatable Bonds: 4

Polar Surface Area: 83.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.20

CX Basic pKa: 9.29

CX LogP: 0.16

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 0.61

References

1. Szymanska E, Frydenvang K, Pickering DS, Krintel C, Nielsen B, Kooshki A, Zachariassen LG, Olsen L, Kastrup JS, Johansen TN..  (2016)  Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors.,  59  (1): [PMID:26653877] [10.1021/acs.jmedchem.5b01666]

Source

Source(1):

• Scientific Literature