ID: ALA2435489

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cn1ccc2cc(OCc3ccccc3)ccc21

Standard InChI:  InChI=1S/C17H15NO3/c19-17(20)11-18-9-8-14-10-15(6-7-16(14)18)21-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)

Standard InChI Key:  UBNHOGJXPXHSPR-UHFFFAOYSA-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: 281.31

Molecular Weight (Monoisotopic): 281.1052

AlogP: 3.30

#Rotatable Bonds: 5

Polar Surface Area: 51.46

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 3.34

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.05

References

1. da Silva FM, dos Santos JC, Campos JL, Mafud AC, Polikarpov I, Figueira AC, Nascimento AS..  (2013)  Structure-based identification of novel PPAR gamma ligands.,  23  (21): [PMID:24075729] [10.1016/j.bmcl.2013.09.010]

2. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A..  (2020)  Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus.,  207  [PMID:32871344] [10.1016/j.ejmech.2020.112742]

Source

Source(1):

• Scientific Literature