ID: ALA5195083

Max Phase: Preclinical

Molecular Formula: C21H22FN5O4S

Molecular Weight: 459.50

Representations

Canonical SMILES:  Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CCS(C)(=O)=O)C2=O

Standard InChI:  InChI=1S/C21H22FN5O4S/c1-14-19(27(25-24-14)16-5-3-15(22)4-6-16)13-31-20-8-7-17-18(23-20)9-10-26(21(17)28)11-12-32(2,29)30/h3-8H,9-13H2,1-2H3

Standard InChI Key:  CRXLTFMRKJYPQQ-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): 459.1377

AlogP: 1.73

#Rotatable Bonds: 7

Polar Surface Area: 107.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.72

CX LogP: 0.86

CX LogD: 0.86

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -1.80

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