ID: ALA5283659

Max Phase: Preclinical

Molecular Formula: C21H29N3O2S

Molecular Weight: 387.55

Representations

Canonical SMILES:  CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1

Standard InChI:  InChI=1S/C21H29N3O2S/c1-22(13-6-14-25)17-11-9-16(10-12-17)15-19-20(26)24(21(27)23(19)2)18-7-4-3-5-8-18/h9-12,15,18,25H,3-8,13-14H2,1-2H3/b19-15+

Standard InChI Key:  QFMYUTWVLMHLAH-XDJHFCHBSA-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: 3.24

#Rotatable Bonds: 6

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:

CX Basic pKa: 4.72

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -0.83

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