ID: ALA2408231

Max Phase: Preclinical

Molecular Formula: C21H14ClN3O4

Molecular Weight: 407.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)c(C#N)c(O)c43)cc2)c1O

Standard InChI:  InChI=1S/C21H14ClN3O4/c1-29-16-4-2-3-13(19(16)26)11-5-7-12(8-6-11)25-17(22)9-15-18(25)20(27)14(10-23)21(28)24-15/h2-9,26H,1H3,(H2,24,27,28)

Standard InChI Key:  ZOEXVPCZLDRGIV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 407.81

Molecular Weight (Monoisotopic): 407.0673

AlogP: 3.93

#Rotatable Bonds: 3

Polar Surface Area: 111.27

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.02

CX Basic pKa:

CX LogP: 3.04

CX LogD: 1.66

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.64

References

1. Mirguet O, Sautet S, Clément CA, Toum J, Donche F, Marques C, Rondet E, Pizzonero M, Beaufils B, Dudit Y, Huet P, Trottet L, Grondin P, Brusq JM, Boursier E, Saintillan Y, Nicodeme E..  (2013)  Discovery of Pyridones As Oral AMPK Direct Activators.,  4  (7): [PMID:24900722] [10.1021/ml400157g]

Source

Source(1):

• Scientific Literature