3-[3'-(2''cyclopent-2'''-en-1'''-ylphenoxy)-2'-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione

ID: ALA1669810

Chembl Id: CHEMBL1669810

PubChem CID: 53326191

Max Phase: Preclinical

Molecular Formula: C19H26N2O4

Molecular Weight: 346.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)NC(=O)N(CC(O)COc2ccccc2C2CCCC2)C1=O

Standard InChI:  InChI=1S/C19H26N2O4/c1-19(2)17(23)21(18(24)20-19)11-14(22)12-25-16-10-6-5-9-15(16)13-7-3-4-8-13/h5-6,9-10,13-14,22H,3-4,7-8,11-12H2,1-2H3,(H,20,24)

Standard InChI Key:  BCNKEBQQBXYCHE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1669810

   3-[3-(2-Cyclopentylphenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 346.43

Molecular Weight (Monoisotopic): 346.1893

AlogP: 2.41

#Rotatable Bonds: 6

Polar Surface Area: 78.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.38

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -0.77

References

1. Fullam E, Abuhammad A, Wilson DL, Anderton MC, Davies SG, Russell AJ, Sim E..  (2011)  Analysis of β-amino alcohols as inhibitors of the potential anti-tubercular target N-acetyltransferase.,  21  (4): [PMID:21251821] [10.1016/j.bmcl.2010.12.099]

Source

Source(1):

• Scientific Literature