ID: ALA5270712

Max Phase: Preclinical

Molecular Formula: C19H25N3O2S

Molecular Weight: 359.50

Representations

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

Standard InChI:  InChI=1S/C19H25N3O2S/c1-20(2)15-10-9-13(17(23)12-15)11-16-18(24)22(19(25)21(16)3)14-7-5-4-6-8-14/h9-12,14,23H,4-8H2,1-3H3/b16-11+

Standard InChI Key:  RHINPLABJJMGEG-LFIBNONCSA-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: 359.50

Molecular Weight (Monoisotopic): 359.1667

AlogP: 3.19

#Rotatable Bonds: 3

Polar Surface Area: 47.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa: 3.65

CX LogP: 3.62

CX LogD: 3.61

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.69

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