ID: ALA4554527

Max Phase: Preclinical

Molecular Formula: C21H18O3

Molecular Weight: 318.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(OCc2ccc(C(=O)O)cc2)c(-c2ccccc2)c1

Standard InChI:  InChI=1S/C21H18O3/c1-15-7-12-20(19(13-15)17-5-3-2-4-6-17)24-14-16-8-10-18(11-9-16)21(22)23/h2-13H,14H2,1H3,(H,22,23)

Standard InChI Key:  CZJISVOVARFHLM-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: 318.37

Molecular Weight (Monoisotopic): 318.1256

AlogP: 4.94

#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: 5.36

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.49

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