ID: ALA5288610

Max Phase: Preclinical

Molecular Formula: C24H26ClFN4O6

Molecular Weight: 520.95

Representations

Canonical SMILES:  COCCOc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl

Standard InChI:  InChI=1S/C24H26ClFN4O6/c1-32-4-5-33-12-6-11-2-3-15(19(11)14(26)7-12)27-22-13(25)8-16-23(29-22)30-24(28-16)36-18-10-35-20-17(31)9-34-21(18)20/h6-8,15,17-18,20-21,31H,2-5,9-10H2,1H3,(H2,27,28,29,30)/t15-,17+,18+,20+,21+/m0/s1

Standard InChI Key:  RWALQNUYYICDCM-UMBWAWJWSA-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: 520.95

Molecular Weight (Monoisotopic): 520.1525

AlogP: 2.78

#Rotatable Bonds: 8

Polar Surface Area: 119.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.10

CX Basic pKa: 1.07

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -0.32

References

1. Tamura Y, Morita I, Hinata Y, Kojima E, Sasaki Y, Wada T, Asano M, Fujioka M, Hayasaki-Kajiwara Y, Iwasaki T, Matsumura K..  (2023)  Identification of novel benzimidazole derivatives as highly potent AMPK activators with anti-diabetic profiles.,  79  [PMID:36402454] [10.1016/j.bmcl.2022.129059]

Source

Source(1):

• Scientific Literature