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ID: ALA2408236
Max Phase: Preclinical
Molecular Formula: C27H19ClN2O6
Molecular Weight: 502.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)c(-c5cccc(C(=O)O)c5)c(O)c43)cc2)c1O
Standard InChI: InChI=1S/C27H19ClN2O6/c1-36-20-7-3-6-18(24(20)31)14-8-10-17(11-9-14)30-21(28)13-19-23(30)25(32)22(26(33)29-19)15-4-2-5-16(12-15)27(34)35/h2-13,31H,1H3,(H,34,35)(H2,29,32,33)
Standard InChI Key: LOJXJNGGOBHABS-UHFFFAOYSA-N
Associated Targets(Human)
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
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Plasma 6361 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 502.91 | Molecular Weight (Monoisotopic): 502.0932 | AlogP: 5.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 124.78 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.96 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 1.13 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -0.30 |
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):