ID: ALA5189787

Max Phase: Preclinical

Molecular Formula: C22H22FN3O5S

Molecular Weight: 459.50

Representations

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

Standard InChI:  InChI=1S/C22H22FN3O5S/c1-14-18(21(25-31-14)15-3-5-16(23)6-4-15)13-30-20-8-7-17-19(24-20)9-10-26(22(17)27)11-12-32(2,28)29/h3-8H,9-13H2,1-2H3

Standard InChI Key:  ZPEQTWCNLPUENN-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: 459.50

Molecular Weight (Monoisotopic): 459.1264

AlogP: 2.81

#Rotatable Bonds: 7

Polar Surface Area: 102.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.75

CX LogP: 1.70

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.59

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