ID: ALA4553859

Max Phase: Preclinical

Molecular Formula: C17H18O3

Molecular Weight: 270.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccc(OCc2ccc(C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C17H18O3/c1-12(2)14-7-9-16(10-8-14)20-11-13-3-5-15(6-4-13)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)

Standard InChI Key:  AJPPQRKAQFRNEF-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: 270.33

Molecular Weight (Monoisotopic): 270.1256

AlogP: 4.09

#Rotatable Bonds: 5

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: 4.44

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -0.47

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