ID: ALA2385908

Max Phase: Preclinical

Molecular Formula: C22H24N2O5

Molecular Weight: 396.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1

Standard InChI:  InChI=1S/C22H24N2O5/c1-4-28-21(25)19-14(2)23-22(26)24-20(19)16-10-11-17(18(12-16)27-3)29-13-15-8-6-5-7-9-15/h5-12,20H,4,13H2,1-3H3,(H2,23,24,26)

Standard InChI Key:  NQQNHUALWFENLG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 396.44

Molecular Weight (Monoisotopic): 396.1685

AlogP: 3.47

#Rotatable Bonds: 7

Polar Surface Area: 85.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa:

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -0.75

References

1. Dubernet M, Duguet N, Colliandre L, Berini C, Helleboid S, Bourotte M, Daillet M, Maingot L, Daix S, Delhomel JF, Morin-Allory L, Routier S, Walczak R..  (2013)  Identification of New Nonsteroidal RORα Ligands; Related Structure-Activity Relationships and Docking Studies.,  4  (6): [PMID:24900700] [10.1021/ml300471d]

2. Li Z, Liu T, He X, Bai C..  (2022)  The evolution paths of some reprehensive scaffolds of RORγt modulators, a perspective from medicinal chemistry.,  228  [PMID:34776280] [10.1016/j.ejmech.2021.113962]

Source

Source(1):

• Scientific Literature