ID: ALA5277244

Max Phase: Preclinical

Molecular Formula: C20H27N3O2S

Molecular Weight: 373.52

Representations

Canonical SMILES:  COc1cc(N(C)C)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C

Standard InChI:  InChI=1S/C20H27N3O2S/c1-21(2)16-11-10-14(18(13-16)25-4)12-17-19(24)23(20(26)22(17)3)15-8-6-5-7-9-15/h10-13,15H,5-9H2,1-4H3/b17-12+

Standard InChI Key:  UVBHZYFSOALPBG-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: 373.52

Molecular Weight (Monoisotopic): 373.1824

AlogP: 3.49

#Rotatable Bonds: 4

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.62

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.84

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