4-acetyl-3-{4-[2-(tetrahydropyran-4-yloxy)ethoxy]phenoxy}benzamide

ID: ALA4749965

Chembl Id: CHEMBL4749965

PubChem CID: 121451887

Max Phase: Preclinical

Molecular Formula: C22H25NO6

Molecular Weight: 399.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(C(N)=O)cc1Oc1ccc(OCCOC2CCOCC2)cc1

Standard InChI:  InChI=1S/C22H25NO6/c1-15(24)20-7-2-16(22(23)25)14-21(20)29-19-5-3-17(4-6-19)27-12-13-28-18-8-10-26-11-9-18/h2-7,14,18H,8-13H2,1H3,(H2,23,25)

Standard InChI Key:  UPEDYQOVHQWDCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4749965

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 399.44

Molecular Weight (Monoisotopic): 399.1682

AlogP: 3.35

#Rotatable Bonds: 9

Polar Surface Area: 97.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.55

CX Basic pKa: ┄

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.52

References

1.  (2020)  Novel cyclin-dependent kinase 8 and/or 19 inhibitor, 

Source

Source(1):

• Patent Bioactivity Data