N-[1-(4-{4-[3-(Cyclopropylmethoxy)phenoxy]phenoxy}phenyl)ethyl]acetamide

ID: ALA4746516

Chembl Id: CHEMBL4746516

PubChem CID: 162648680

Max Phase: Preclinical

Molecular Formula: C26H27NO4

Molecular Weight: 417.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC(C)c1ccc(Oc2ccc(Oc3cccc(OCC4CC4)c3)cc2)cc1

Standard InChI:  InChI=1S/C26H27NO4/c1-18(27-19(2)28)21-8-10-22(11-9-21)30-23-12-14-24(15-13-23)31-26-5-3-4-25(16-26)29-17-20-6-7-20/h3-5,8-16,18,20H,6-7,17H2,1-2H3,(H,27,28)

Standard InChI Key:  ZESTZARZVDXMJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4746516

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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: 417.51

Molecular Weight (Monoisotopic): 417.1940

AlogP: 6.26

#Rotatable Bonds: 9

Polar Surface Area: 56.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.67

References

1. Mizojiri R,Tomita D,Sasaki M,Satoh Y,Yamamoto Y,Sumi H,Maezaki H.  (2021)  Design and synthesis of a monocyclic derivative as a selective ACC1 inhibitor by chemical modification of biphenyl ACC1/2 dual inhibitors.,  35  [PMID:33607488] [10.1016/j.bmc.2021.116056]

Source

Source(1):

• Scientific Literature