ID: ALA5285816

Max Phase: Preclinical

Molecular Formula: C21H23N3O2S

Molecular Weight: 381.50

Representations

Canonical SMILES:  CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)c(O)c1

Standard InChI:  InChI=1S/C21H23N3O2S/c1-4-23(5-2)17-12-11-15(19(25)14-17)13-18-20(26)24(21(27)22(18)3)16-9-7-6-8-10-16/h6-14,25H,4-5H2,1-3H3/b18-13+

Standard InChI Key:  LUYJTYHFEOAUEZ-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: 381.50

Molecular Weight (Monoisotopic): 381.1511

AlogP: 3.84

#Rotatable Bonds: 5

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: 9.27

CX Basic pKa: 4.51

CX LogP: 4.19

CX LogD: 4.18

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.05

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