ID: ALA5273621

Max Phase: Preclinical

Molecular Formula: C20H24N2O5S

Molecular Weight: 404.49

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)O)cc1

Standard InChI:  InChI=1S/C20H24N2O5S/c1-27-16-7-9-17(10-8-16)28(25,26)21-19-11-6-15(14-18(19)20(23)24)22-12-4-2-3-5-13-22/h6-11,14,21H,2-5,12-13H2,1H3,(H,23,24)

Standard InChI Key:  NLHRPSGJSBXNSG-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: 404.49

Molecular Weight (Monoisotopic): 404.1406

AlogP: 3.57

#Rotatable Bonds: 6

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.27

CX Basic pKa: 6.89

CX LogP: 1.38

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -1.37

References

1. Otake K, Ubukata M, Nagahashi N, Ogawa N, Hantani Y, Hantani R, Adachi T, Nomura A, Yamaguchi K, Maekawa M, Mamada H, Motomura T, Sato M, Harada K..  (2023)  Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.,  14  (5): [PMID:37197451] [10.1021/acsmedchemlett.3c00067]

Source

Source(1):

• Scientific Literature