propyl 2-(3-ethoxy-4-(2-oxo-2-(pyrrolidin-1-yl)ethoxy)phenyl)acetate

ID: ALA5287645

Chembl Id: CHEMBL5287645

Max Phase: Preclinical

Molecular Formula: C19H27NO5

Molecular Weight: 349.43

Names and Identifiers

Canonical SMILES:  CCCOC(=O)Cc1ccc(OCC(=O)N2CCCC2)c(OCC)c1

Standard InChI:  InChI=1S/C19H27NO5/c1-3-11-24-19(22)13-15-7-8-16(17(12-15)23-4-2)25-14-18(21)20-9-5-6-10-20/h7-8,12H,3-6,9-11,13-14H2,1-2H3

Standard InChI Key:  NBAFPKLSIKCIKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287645

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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

Calculated Properties

Molecular Weight: 349.43

Molecular Weight (Monoisotopic): 349.1889

AlogP: 2.58

#Rotatable Bonds: 9

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.03

References

1. Zhu J, Xiao X, Qin H, Luo Z, Chen Y, Huang C, Jiang X, Liu S, Zhuang T, Zhang G..  (2023)  Design, synthesis and evaluation of heterocyclic 2-phenylacetate derivatives as water-soluble rapid recovery hypnotics.,  82  [PMID:36736494] [10.1016/j.bmcl.2023.129165]

Source

Source(1):

• Scientific Literature