ID: ALA4582833

Max Phase: Preclinical

Molecular Formula: C15H14O3

Molecular Weight: 242.27

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1OCc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C15H14O3/c1-11-4-2-3-5-14(11)18-10-12-6-8-13(9-7-12)15(16)17/h2-9H,10H2,1H3,(H,16,17)

Standard InChI Key:  KPGONMMFNTUHKK-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: 242.27

Molecular Weight (Monoisotopic): 242.0943

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 3.71

CX LogD: 0.59

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -0.60

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