Ethylene glycol (4-(2-nitro)benzyloxyphenyl) cyclohexylaminoethyl ether

ID: ALA5269019

Chembl Id: CHEMBL5269019

Max Phase: Preclinical

Molecular Formula: C23H30N2O5

Molecular Weight: 414.50

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1COc1ccc(OCCOCCNC2CCCCC2)cc1

Standard InChI:  InChI=1S/C23H30N2O5/c26-25(27)23-9-5-4-6-19(23)18-30-22-12-10-21(11-13-22)29-17-16-28-15-14-24-20-7-2-1-3-8-20/h4-6,9-13,20,24H,1-3,7-8,14-18H2

Standard InChI Key:  ZNEIWMYBWXVXIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269019

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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: 414.50

Molecular Weight (Monoisotopic): 414.2155

AlogP: 4.49

#Rotatable Bonds: 12

Polar Surface Area: 82.86

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.10

CX LogP: 4.71

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -1.05

References

1. Gao Y, Geng J, Xie Z, Zhou Z, Yang H, Yi H, Han X, Xue S, Li Z..  (2022)  Synthesis and antineoplastic activity of ethylene glycol phenyl aminoethyl ether derivatives as FOXM1 inhibitors.,  244  [PMID:36334454] [10.1016/j.ejmech.2022.114877]

Source

Source(1):

• Scientific Literature