ID: ALA5289755

Max Phase: Preclinical

Molecular Formula: C25H33NO5

Molecular Weight: 427.54

Representations

Canonical SMILES:  COC(=O)c1ccc(COc2ccc(OCCOCCNC3CCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C25H33NO5/c1-28-25(27)21-9-7-20(8-10-21)19-31-24-13-11-23(12-14-24)30-18-17-29-16-15-26-22-5-3-2-4-6-22/h7-14,22,26H,2-6,15-19H2,1H3

Standard InChI Key:  XWIKERBNUIDTME-UHFFFAOYSA-N

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

Properties

Molecular Weight: 427.54

Molecular Weight (Monoisotopic): 427.2359

AlogP: 4.37

#Rotatable Bonds: 12

Polar Surface Area: 66.02

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.10

CX LogP: 4.77

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.63

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