Tert-butyl 4-(2-(4-(2-ethoxy-2-oxoethyl)-2-methoxyphenoxy)acetyl)piperazine-1-carboxylate

ID: ALA5284137

Chembl Id: CHEMBL5284137

Max Phase: Preclinical

Molecular Formula: C22H32N2O7

Molecular Weight: 436.51

Names and Identifiers

Canonical SMILES:  CCOC(=O)Cc1ccc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1

Standard InChI:  InChI=1S/C22H32N2O7/c1-6-29-20(26)14-16-7-8-17(18(13-16)28-5)30-15-19(25)23-9-11-24(12-10-23)21(27)31-22(2,3)4/h7-8,13H,6,9-12,14-15H2,1-5H3

Standard InChI Key:  GEKYBXVNSOSYBY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284137

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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: 436.51

Molecular Weight (Monoisotopic): 436.2210

AlogP: 2.26

#Rotatable Bonds: 7

Polar Surface Area: 94.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -0.94

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