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ID: ALA4794096
Max Phase: Preclinical
Molecular Formula: C23H27N5O2
Molecular Weight: 405.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C#N)cc32)c1C
Standard InChI: InChI=1S/C23H27N5O2/c1-5-28(6-2)10-9-25-23(30)21-14(3)20(26-15(21)4)12-18-17-11-16(13-24)7-8-19(17)27-22(18)29/h7-8,11-12,26H,5-6,9-10H2,1-4H3,(H,25,30)(H,27,29)/b18-12-
Standard InChI Key: MHRSBLMFDBDIOU-PDGQHHTCSA-N
Associated Targets(Human)
AMP-activated protein kinase, alpha-1 subunit 2493 Activities
AMP-activated protein kinase, alpha-2 subunit 1328 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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K562 73714 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 405.50 | Molecular Weight (Monoisotopic): 405.2165 | AlogP: 3.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.02 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.13 | CX Basic pKa: 9.04 | CX LogP: 2.64 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.23 |
References
| 1. Matheson CJ,Casalvieri KA,Backos DS,Minhajuddin M,Jordan CT,Reigan P. (2020) Substituted oxindol-3-ylidenes as AMP-activated protein kinase (AMPK) inhibitors., 197 [PMID:32334266] [10.1016/j.ejmech.2020.112316] |
Source
Source(1):