ID: ALA4473128

Max Phase: Preclinical

Molecular Formula: C17H16O3

Molecular Weight: 268.31

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1ccccc1COc1ccc2c(c1)CCC2

Standard InChI:  InChI=1S/C17H16O3/c18-17(19)16-7-2-1-4-14(16)11-20-15-9-8-12-5-3-6-13(12)10-15/h1-2,4,7-10H,3,5-6,11H2,(H,18,19)

Standard InChI Key:  CPEIKVFFPXMHQI-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: 268.31

Molecular Weight (Monoisotopic): 268.1099

AlogP: 3.45

#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: 3.71

CX Basic pKa:

CX LogP: 4.21

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

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