1-((4'-(6-fluoro-2-(((3R,3aR,6R,6aR)-6-hydroxyhexahydrofuro[3,2-b]furan-3-yl)oxy)-1H-pyrrolo[3,2-b]pyridin-5-yl)-[1,1'-biphenyl]-4-yl)imino)tetrahydro-1H-1lambda6-thiophene 1-oxide

ID: ALA5204493

Chembl Id: CHEMBL5204493

PubChem CID: 118908864

Max Phase: Preclinical

Molecular Formula: C29H28FN3O5S

Molecular Weight: 549.62

Names and Identifiers

Canonical SMILES:  O=S1(=Nc2ccc(-c3ccc(-c4nc5cc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4F)cc3)cc2)CCCC1

Standard InChI:  InChI=1S/C29H28FN3O5S/c30-21-13-22-23(14-26(31-22)38-25-16-37-28-24(34)15-36-29(25)28)32-27(21)19-5-3-17(4-6-19)18-7-9-20(10-8-18)33-39(35)11-1-2-12-39/h3-10,13-14,24-25,28-29,31,34H,1-2,11-12,15-16H2/t24-,25-,28-,29-/m1/s1

Standard InChI Key:  AHWBHKJDRRTZCK-WPUBFDFZSA-N

Alternative Forms

1. Parent:

   

   ALA5204493

   ---

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: 549.62

Molecular Weight (Monoisotopic): 549.1734

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 106.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.41

CX Basic pKa: 1.01

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -0.22

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