ID: ALA4435989

Max Phase: Preclinical

Molecular Formula: C15H14O4

Molecular Weight: 258.27

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1OCc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C15H14O4/c1-18-13-4-2-3-5-14(13)19-10-11-6-8-12(9-7-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)

Standard InChI Key:  SZABCMZDYAYHHS-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: 2.97

#Rotatable Bonds: 5

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 3.04

CX LogD: -0.08

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.33

References

1. Heitel P, Gellrich L, Kalinowsky L, Heering J, Kaiser A, Ohrndorf J, Proschak E, Merk D..  (2019)  Computer-Assisted Discovery and Structural Optimization of a Novel Retinoid X Receptor Agonist Chemotype.,  10  (2): [PMID:30783504] [10.1021/acsmedchemlett.8b00551]

Source

Source(1):

• Scientific Literature