ID: ALA4580801

Max Phase: Preclinical

Molecular Formula: C16H16O3

Molecular Weight: 256.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(OCc2ccc(C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C16H16O3/c1-2-12-5-9-15(10-6-12)19-11-13-3-7-14(8-4-13)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)

Standard InChI Key:  IMLWGYVDZQECIP-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: 256.30

Molecular Weight (Monoisotopic): 256.1099

AlogP: 3.53

#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: 4.16

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -0.55

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