ID: ALA4515200

Max Phase: Preclinical

Molecular Formula: C15H14O4

Molecular Weight: 258.27

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(OCCc1ccccc1)c1cc(O)ccc1O

Standard InChI:  InChI=1S/C15H14O4/c16-12-6-7-14(17)13(10-12)15(18)19-9-8-11-4-2-1-3-5-11/h1-7,10,16-17H,8-9H2

Standard InChI Key:  IGGGINYTBTWPHC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 258.27

Molecular Weight (Monoisotopic): 258.0892

AlogP: 2.50

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.56

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: 0.21

References

1. Selka A, Doiron JA, Lyons P, Dastous S, Chiasson A, Cormier M, Turcotte S, Surette ME, Touaibia M..  (2019)  Discovery of a novel 2,5-dihydroxycinnamic acid-based 5-lipoxygenase inhibitor that induces apoptosis and may impair autophagic flux in RCC4 renal cancer cells.,  179  [PMID:31260889] [10.1016/j.ejmech.2019.06.060]

Source

Source(1):

• Scientific Literature