N-{1-[5-({4-[3-(Cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl}methoxy)pyridin-2-yl]ethyl}acetamide

ID: ALA4755102

Chembl Id: CHEMBL4755102

PubChem CID: 134226803

Max Phase: Preclinical

Molecular Formula: C26H26F2N2O4

Molecular Weight: 468.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)cn1

Standard InChI:  InChI=1S/C26H26F2N2O4/c1-16(30-17(2)31)26-9-8-21(13-29-26)33-15-23-24(27)11-22(12-25(23)28)34-20-5-3-4-19(10-20)32-14-18-6-7-18/h3-5,8-13,16,18H,6-7,14-15H2,1-2H3,(H,30,31)

Standard InChI Key:  DZIKEAYWMNRODM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755102

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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: 468.50

Molecular Weight (Monoisotopic): 468.1861

AlogP: 5.72

#Rotatable Bonds: 10

Polar Surface Area: 69.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.13

CX Basic pKa: 3.70

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.02

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