3-(1,3-Dioxoisoindolin-2-yl)-3-(4-hydroxyphenyl)propanoic acid

ID: ALA4175293

Chembl Id: CHEMBL4175293

PubChem CID: 145951946

Max Phase: Preclinical

Molecular Formula: C17H13NO5

Molecular Weight: 311.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC(c1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C17H13NO5/c19-11-7-5-10(6-8-11)14(9-15(20)21)18-16(22)12-3-1-2-4-13(12)17(18)23/h1-8,14,19H,9H2,(H,20,21)

Standard InChI Key:  TXPFBUJRRNOBFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4175293

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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: 311.29

Molecular Weight (Monoisotopic): 311.0794

AlogP: 2.20

#Rotatable Bonds: 4

Polar Surface Area: 94.91

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.62

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: -1.23

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.23

References

1. Kashif M, Chacón-Vargas KF, López-Cedillo JC, Nogueda-Torres B, Paz-González AD, Ramírez-Moreno E, Agusti R, Uhrig ML, Reyes-Arellano A, Peralta-Cruz J, Ashfaq M, Rivera G..  (2018)  Synthesis, molecular docking and biological evaluation of novel phthaloyl derivatives of 3-amino-3-aryl propionic acids as inhibitors of Trypanosoma cruzi trans-sialidase.,  156  [PMID:30006170] [10.1016/j.ejmech.2018.07.005]

Source

Source(1):

• Scientific Literature