Isopropyl 2-(3-ethoxy-4-(2-morpholino-2-oxoethoxy)phenyl)acetate

ID: ALA5267774

Chembl Id: CHEMBL5267774

Max Phase: Preclinical

Molecular Formula: C19H27NO6

Molecular Weight: 365.43

Names and Identifiers

Canonical SMILES:  CCOc1cc(CC(=O)OC(C)C)ccc1OCC(=O)N1CCOCC1

Standard InChI:  InChI=1S/C19H27NO6/c1-4-24-17-11-15(12-19(22)26-14(2)3)5-6-16(17)25-13-18(21)20-7-9-23-10-8-20/h5-6,11,14H,4,7-10,12-13H2,1-3H3

Standard InChI Key:  XFIYEVLBTORUDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267774

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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: 365.43

Molecular Weight (Monoisotopic): 365.1838

AlogP: 1.82

#Rotatable Bonds: 8

Polar Surface Area: 74.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -1.30

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