ID: ALA5269857

Max Phase: Preclinical

Molecular Formula: C21H29N3O2S

Molecular Weight: 387.55

Representations

Canonical SMILES:  CCN(CC)c1ccc(/C=C2\C(=O)N(C3CCCCC3)C(=S)N2C)c(O)c1

Standard InChI:  InChI=1S/C21H29N3O2S/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/h11-14,16,25H,4-10H2,1-3H3/b18-13+

Standard InChI Key:  JSMJURUWKJMZCJ-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: 387.55

Molecular Weight (Monoisotopic): 387.1980

AlogP: 3.97

#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: 4.33

CX LogD: 4.33

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.77

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