ID: ALA5282886

Max Phase: Preclinical

Molecular Formula: C20H21N3O3S

Molecular Weight: 383.47

Representations

Canonical SMILES:  CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)CCO)cc1O

Standard InChI:  InChI=1S/C20H21N3O3S/c1-21(10-11-24)16-9-8-14(18(25)13-16)12-17-19(26)23(20(27)22(17)2)15-6-4-3-5-7-15/h3-9,12-13,24-25H,10-11H2,1-2H3/b17-12+

Standard InChI Key:  YJTQKBGERFHCOI-SFQUDFHCSA-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: 383.47

Molecular Weight (Monoisotopic): 383.1304

AlogP: 2.43

#Rotatable Bonds: 5

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: 2.07

CX LogP: 2.79

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.10

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