N-(1-(2-(6-(3-(Cyclopropylmethoxy)phenoxy)pyridin-3-yl)-1,3-benzoxazol-6-yl)ethyl)acetamide

ID: ALA4060253

Chembl Id: CHEMBL4060253

PubChem CID: 130472810

Max Phase: Preclinical

Molecular Formula: C26H25N3O4

Molecular Weight: 443.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1

Standard InChI:  InChI=1S/C26H25N3O4/c1-16(28-17(2)30)19-8-10-23-24(12-19)33-26(29-23)20-9-11-25(27-14-20)32-22-5-3-4-21(13-22)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)

Standard InChI Key:  ODPQVXKNLIIEJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4060253

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 443.50

Molecular Weight (Monoisotopic): 443.1845

AlogP: 5.67

#Rotatable Bonds: 8

Polar Surface Area: 86.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.47

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.45

References

1. Mizojiri R, Asano M, Tomita D, Banno H, Nii N, Sasaki M, Sumi H, Satoh Y, Yamamoto Y, Moriya T, Satomi Y, Maezaki H..  (2018)  Discovery of Novel Selective Acetyl-CoA Carboxylase (ACC) 1 Inhibitors.,  61  (3): [PMID:29232514] [10.1021/acs.jmedchem.7b01547]

2. Mizojiri R, Asano M, Sasaki M, Satoh Y, Yamamoto Y, Sumi H, Maezaki H..  (2019)  The identification and pharmacological evaluation of potent, selective and orally available ACC1 inhibitor.,  29  (23): [PMID:31672259] [10.1016/j.bmcl.2019.126749]

Source

Source(1):

• Scientific Literature