ID: ALA4464986

Max Phase: Preclinical

Molecular Formula: C18H19NO2

Molecular Weight: 281.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)CCC2

Standard InChI:  InChI=1S/C18H19NO2/c1-19(12-13-5-7-15(8-6-13)18(20)21)17-10-9-14-3-2-4-16(14)11-17/h5-11H,2-4,12H2,1H3,(H,20,21)

Standard InChI Key:  LXIFHRQYJXNBEP-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: 281.36

Molecular Weight (Monoisotopic): 281.1416

AlogP: 3.51

#Rotatable Bonds: 4

Polar Surface Area: 40.54

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.32

CX Basic pKa: 3.70

CX LogP: 3.92

CX LogD: 1.35

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -0.89

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