N-{1-[4-({4-[3-(Cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl}methoxy)phenyl]ethyl}acetamide

ID: ALA4742115

Chembl Id: CHEMBL4742115

PubChem CID: 134226839

Max Phase: Preclinical

Molecular Formula: C27H27F2NO4

Molecular Weight: 467.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)cc1

Standard InChI:  InChI=1S/C27H27F2NO4/c1-17(30-18(2)31)20-8-10-21(11-9-20)33-16-25-26(28)13-24(14-27(25)29)34-23-5-3-4-22(12-23)32-15-19-6-7-19/h3-5,8-14,17,19H,6-7,15-16H2,1-2H3,(H,30,31)

Standard InChI Key:  NKYQKAWURBWRRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4742115

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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: 467.51

Molecular Weight (Monoisotopic): 467.1908

AlogP: 6.32

#Rotatable Bonds: 10

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: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.96

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