((6-(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)phenyl)pyridin-3-yl)imino)dimethyl-lambda6-sulfanone

ID: ALA5188431

Chembl Id: CHEMBL5188431

PubChem CID: 118908742

Max Phase: Preclinical

Molecular Formula: C26H25FN4O5S

Molecular Weight: 524.57

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)nc1

Standard InChI:  InChI=1S/C26H25FN4O5S/c1-37(2,33)31-16-7-8-18(28-11-16)14-3-5-15(6-4-14)24-17(27)9-19-20(30-24)10-23(29-19)36-22-13-35-25-21(32)12-34-26(22)25/h3-11,21-22,25-26,29,32H,12-13H2,1-2H3/t21-,22-,25-,26-/m1/s1

Standard InChI Key:  QOUCWMXCPGCHJJ-SAZLYLDSSA-N

Alternative Forms

1. Parent:

   

   ALA5188431

   ---

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: 524.57

Molecular Weight (Monoisotopic): 524.1530

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 118.92

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.39

CX Basic pKa: 1.77

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -0.42

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