isopropyl 2-(3-methoxy-4-(2-oxo-2-(piperazin-1-yl)ethoxy)phenyl)acetate

ID: ALA5284534

Chembl Id: CHEMBL5284534

Max Phase: Preclinical

Molecular Formula: C18H26N2O5

Molecular Weight: 350.42

Names and Identifiers

Canonical SMILES:  COc1cc(CC(=O)OC(C)C)ccc1OCC(=O)N1CCNCC1

Standard InChI:  InChI=1S/C18H26N2O5/c1-13(2)25-18(22)11-14-4-5-15(16(10-14)23-3)24-12-17(21)20-8-6-19-7-9-20/h4-5,10,13,19H,6-9,11-12H2,1-3H3

Standard InChI Key:  XKNLDLSELVWITK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284534

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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: 350.42

Molecular Weight (Monoisotopic): 350.1842

AlogP: 1.00

#Rotatable Bonds: 7

Polar Surface Area: 77.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.82

CX LogP: 0.80

CX LogD: 0.24

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.91

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