((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)dimethyl-lambda6-sulfanone

ID: ALA5177715

Chembl Id: CHEMBL5177715

PubChem CID: 118908976

Max Phase: Preclinical

Molecular Formula: C27H26FN3O5S

Molecular Weight: 523.59

Names and Identifiers

Canonical SMILES:  CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1

Standard InChI:  InChI=1S/C27H26FN3O5S/c1-37(2,33)31-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(28)11-20-21(30-25)12-24(29-20)36-23-14-35-26-22(32)13-34-27(23)26/h3-12,22-23,26-27,29,32H,13-14H2,1-2H3/t22-,23-,26-,27-/m1/s1

Standard InChI Key:  UJKFAWYLLUUCPQ-FKDDUOCFSA-N

Alternative Forms

1. Parent:

   

   ALA5177715

   ---

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: 523.59

Molecular Weight (Monoisotopic): 523.1577

AlogP: 4.30

#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: 3.16

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -0.18

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