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

ID: ALA4740125

Chembl Id: CHEMBL4740125

PubChem CID: 134226884

Max Phase: Preclinical

Molecular Formula: C27H28FNO4

Molecular Weight: 449.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC(C)c1ccc(OCc2ccc(Oc3cccc(OCC4CC4)c3)cc2F)cc1

Standard InChI:  InChI=1S/C27H28FNO4/c1-18(29-19(2)30)21-8-11-23(12-9-21)32-17-22-10-13-26(15-27(22)28)33-25-5-3-4-24(14-25)31-16-20-6-7-20/h3-5,8-15,18,20H,6-7,16-17H2,1-2H3,(H,29,30)

Standard InChI Key:  RUJKKSHAIYVTMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4740125

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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: 449.52

Molecular Weight (Monoisotopic): 449.2002

AlogP: 6.18

#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: 5.17

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.08

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