ID: ALA4513928

Max Phase: Preclinical

Molecular Formula: C19H20O3

Molecular Weight: 296.37

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)CCc1ccc(COc2ccc3c(c2)CCC3)cc1

Standard InChI:  InChI=1S/C19H20O3/c20-19(21)11-8-14-4-6-15(7-5-14)13-22-18-10-9-16-2-1-3-17(16)12-18/h4-7,9-10,12H,1-3,8,11,13H2,(H,20,21)

Standard InChI Key:  MJXUNTFOTRPPSB-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: 296.37

Molecular Weight (Monoisotopic): 296.1412

AlogP: 3.77

#Rotatable Bonds: 6

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: 4.25

CX Basic pKa:

CX LogP: 4.63

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.23

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