(3R,3aR,6R,6aR)-6-((6-fluoro-5-(4-(6-(2-methoxyethoxy)pyridin-3-yl)phenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl)oxy)hexahydrofuro[3,2-b]furan-3-ol

ID: ALA5180816

Chembl Id: CHEMBL5180816

PubChem CID: 141638995

Max Phase: Preclinical

Molecular Formula: C27H26FN3O6

Molecular Weight: 507.52

Names and Identifiers

Canonical SMILES:  COCCOc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cn1

Standard InChI:  InChI=1S/C27H26FN3O6/c1-33-8-9-34-23-7-6-17(12-29-23)15-2-4-16(5-3-15)25-18(28)10-19-20(31-25)11-24(30-19)37-22-14-36-26-21(32)13-35-27(22)26/h2-7,10-12,21-22,26-27,30,32H,8-9,13-14H2,1H3/t21-,22-,26-,27-/m1/s1

Standard InChI Key:  YANUVHLWUQLSKW-IKAXQFJBSA-N

Alternative Forms

1. Parent:

   

   ALA5180816

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 507.52

Molecular Weight (Monoisotopic): 507.1806

AlogP: 3.36

#Rotatable Bonds: 8

Polar Surface Area: 107.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.41

CX Basic pKa: 2.43

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.59

References

1. Tamura Y, Morita I, Hinata Y, Kojima E, Ozasa H, Ikemoto H, Asano M, Wada T, Hayasaki-Kajiwara Y, Iwasaki T, Matsumura K..  (2022)  Identification of novel indole derivatives as highly potent AMPK activators with anti-diabetic profiles.,  68  [PMID:35513222] [10.1016/j.bmcl.2022.128769]

Source

Source(1):

• Scientific Literature