ID: ALA5275885

Max Phase: Preclinical

Molecular Formula: C20H17N3O2

Molecular Weight: 331.38

Representations

Canonical SMILES:  CCOC(=O)C1=Cc2ccc(-c3cccc(C#N)c3)cc2N=C(N)C1

Standard InChI:  InChI=1S/C20H17N3O2/c1-2-25-20(24)17-9-16-7-6-15(10-18(16)23-19(22)11-17)14-5-3-4-13(8-14)12-21/h3-10H,2,11H2,1H3,(H2,22,23)

Standard InChI Key:  YHRYTTWRVKXODS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 331.38

Molecular Weight (Monoisotopic): 331.1321

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 88.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.80

CX LogP: 3.23

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.40

References

1. Patinote C, Karroum NB, Moarbess G, Cirnat N, Kassab I, Bonnet PA, Deleuze-Masquéfa C..  (2020)  Agonist and antagonist ligands of toll-like receptors 7 and 8: Ingenious tools for therapeutic purposes.,  193  [PMID:32203790] [10.1016/j.ejmech.2020.112238]

2. Kaushik D, Kaur A, Petrovsky N, Salunke DB..  (2021)  Structural evolution of toll-like receptor 7/8 agonists from imidazoquinolines to imidazoles.,  12  (7.0): [PMID:34355178] [10.1039/D1MD00031D]

Source

Source(1):

• Scientific Literature