ID: ALA5268914

Max Phase: Preclinical

Molecular Formula: C21H29N3O3S

Molecular Weight: 403.55

Representations

Canonical SMILES:  CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1O

Standard InChI:  InChI=1S/C21H29N3O3S/c1-22(11-6-12-25)17-10-9-15(19(26)14-17)13-18-20(27)24(21(28)23(18)2)16-7-4-3-5-8-16/h9-10,13-14,16,25-26H,3-8,11-12H2,1-2H3/b18-13+

Standard InChI Key:  DCZOFUZQBABTJT-QGOAFFKASA-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: 403.55

Molecular Weight (Monoisotopic): 403.1930

AlogP: 2.94

#Rotatable Bonds: 6

Polar Surface Area: 67.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.27

CX Basic pKa: 3.94

CX LogP: 2.99

CX LogD: 2.98

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.73

References

1. Shim S, Jeong DU, Kim H, Kim CY, Park H, Jin Y, Kim KM, Lee HJ, Kim DH, Bae YS, Choi Y..  (2022)  Discovery of a NADPH oxidase inhibitor, (E)-3-cyclohexyl-5-(4-((2-hydroxyethyl)(methyl)amino)benzylidene)-1-methyl-2-thioxoimidazolidin-4-oneone, as a novel therapeutic for Parkinson's disease.,  244  [PMID:36274279] [10.1016/j.ejmech.2022.114854]

Source

Source(1):

• Scientific Literature