ID: ALA5193883

Max Phase: Preclinical

Molecular Formula: C28H27FN2O6

Molecular Weight: 506.53

Representations

Canonical SMILES:  COCCOc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1

Standard InChI:  InChI=1S/C28H27FN2O6/c1-33-10-11-34-19-8-6-17(7-9-19)16-2-4-18(5-3-16)26-20(29)12-21-22(31-26)13-25(30-21)37-24-15-36-27-23(32)14-35-28(24)27/h2-9,12-13,23-24,27-28,30,32H,10-11,14-15H2,1H3/t23-,24-,27-,28-/m1/s1

Standard InChI Key:  HUKKVNABBDLSAP-NFFAYCCRSA-N

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

Properties

Molecular Weight: 506.53

Molecular Weight (Monoisotopic): 506.1853

AlogP: 3.97

#Rotatable Bonds: 8

Polar Surface Area: 95.06

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: 3.90

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.29

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