2-(2-Carboxy-1-(naphthalen-2-yl)ethyl)-1,3-dioxoisoindoline-5-carboxylic acid

ID: ALA4159928

Chembl Id: CHEMBL4159928

PubChem CID: 145959634

Max Phase: Preclinical

Molecular Formula: C22H15NO6

Molecular Weight: 389.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC(c1ccc2ccccc2c1)N1C(=O)c2ccc(C(=O)O)cc2C1=O

Standard InChI:  InChI=1S/C22H15NO6/c24-19(25)11-18(14-6-5-12-3-1-2-4-13(12)9-14)23-20(26)16-8-7-15(22(28)29)10-17(16)21(23)27/h1-10,18H,11H2,(H,24,25)(H,28,29)

Standard InChI Key:  KGBZAHJITQDBEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4159928

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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: 389.36

Molecular Weight (Monoisotopic): 389.0899

AlogP: 3.35

#Rotatable Bonds: 5

Polar Surface Area: 111.98

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.30

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: -3.45

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -0.43

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