3-(5-Methyl-1,3-dioxoisoindolin-2-yl)-3-(naphthalen-2-yl)propanoic acid

ID: ALA4162683

Chembl Id: CHEMBL4162683

PubChem CID: 145959977

Max Phase: Preclinical

Molecular Formula: C22H17NO4

Molecular Weight: 359.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccc3ccccc3c1)C2=O

Standard InChI:  InChI=1S/C22H17NO4/c1-13-6-9-17-18(10-13)22(27)23(21(17)26)19(12-20(24)25)16-8-7-14-4-2-3-5-15(14)11-16/h2-11,19H,12H2,1H3,(H,24,25)

Standard InChI Key:  QPDMDBVJZJWBTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4162683

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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: 359.38

Molecular Weight (Monoisotopic): 359.1158

AlogP: 3.96

#Rotatable Bonds: 4

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.11

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 0.82

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -0.54

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