Ethylene glycol (4-(4-benzyloxy)benzyloxyphenyl) cyclohexylaminoethyl ether

ID: ALA5270274

Chembl Id: CHEMBL5270274

Max Phase: Preclinical

Molecular Formula: C30H37NO4

Molecular Weight: 475.63

Names and Identifiers

Canonical SMILES:  c1ccc(COc2ccc(COc3ccc(OCCOCCNC4CCCCC4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C30H37NO4/c1-3-7-25(8-4-1)23-34-29-13-11-26(12-14-29)24-35-30-17-15-28(16-18-30)33-22-21-32-20-19-31-27-9-5-2-6-10-27/h1,3-4,7-8,11-18,27,31H,2,5-6,9-10,19-24H2

Standard InChI Key:  OGTBDNDAJNHHHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270274

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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: 475.63

Molecular Weight (Monoisotopic): 475.2723

AlogP: 6.16

#Rotatable Bonds: 14

Polar Surface Area: 48.95

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.10

CX LogP: 6.34

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -0.54

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