ID: ALA5193778

Max Phase: Preclinical

Molecular Formula: C25H26FN3O4

Molecular Weight: 451.50

Representations

Canonical SMILES:  Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCOCC1)C2

Standard InChI:  InChI=1S/C25H26FN3O4/c1-16-21(24(28-33-16)17-2-5-20(26)6-3-17)15-32-23-7-4-19-14-29(11-8-22(19)27-23)25(30)18-9-12-31-13-10-18/h2-7,18H,8-15H2,1H3

Standard InChI Key:  CTRXOLVKJBOGRK-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: 451.50

Molecular Weight (Monoisotopic): 451.1907

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 77.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.98

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -1.67

References

1. Szabó G, Éliás O, Erdélyi P, Potor A, Túrós GI, Károlyi BI, Varró G, Vaskó ÁG, Bata I, Kapus GL, Dohányos Z, Bobok AÁ, Fodor L, Thán M, Vastag M, Komlódi Z, Soukupné Kedves RÉ, Makó É, Süveges B, Greiner I..  (2022)  Multiparameter Optimization of Naphthyridine Derivatives as Selective α5-GABA_A Receptor Negative Allosteric Modulators.,  65  (11.0): [PMID:35584373] [10.1021/acs.jmedchem.2c00414]

Source

Source(1):

• Scientific Literature