((4'-(6-fluoro-2-(((3S,5S)-5-(hydroxymethyl)tetrahydrofuran-3-yl)oxy)-1H-pyrrolo[3,2-b]pyridin-5-yl)-[1,1'-biphenyl]-4-yl)imino)dimethyl-lambda6-sulfanone

ID: ALA5196708

Chembl Id: CHEMBL5196708

PubChem CID: 141639016

Max Phase: Preclinical

Molecular Formula: C26H26FN3O4S

Molecular Weight: 495.58

Names and Identifiers

Canonical SMILES:  CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3F)cc2)cc1

Standard InChI:  InChI=1S/C26H26FN3O4S/c1-35(2,32)30-19-9-7-17(8-10-19)16-3-5-18(6-4-16)26-22(27)12-23-24(29-26)13-25(28-23)34-21-11-20(14-31)33-15-21/h3-10,12-13,20-21,28,31H,11,14-15H2,1-2H3/t20-,21-/m0/s1

Standard InChI Key:  ZWQUOGHCRCLWRO-SFTDATJTSA-N

Alternative Forms

1. Parent:

   

   ALA5196708

   ---

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: 495.58

Molecular Weight (Monoisotopic): 495.1628

AlogP: 4.92

#Rotatable Bonds: 6

Polar Surface Area: 96.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.43

CX Basic pKa: 1.01

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.19

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