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ID: ALA4869147
Max Phase: Preclinical
Molecular Formula: C26H24N2O2
Molecular Weight: 396.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccccc2)cc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ccnc21
Standard InChI: InChI=1S/C26H24N2O2/c1-28-24(18-9-3-2-4-10-18)16-23-20(13-14-27-25(23)28)19-11-12-21(26(29)30)22(15-19)17-7-5-6-8-17/h2-4,9-17H,5-8H2,1H3,(H,29,30)
Standard InChI Key: BCZOXFYHVGEAPI-UHFFFAOYSA-N
Associated Targets(Human)
CaM-kinase kinase beta 1281 Activities
CaM-kinase kinase alpha 487 Activities
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MAP kinase p38 delta 2605 Activities
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Macrophage-stimulating protein receptor 2327 Activities
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Serine/threonine-protein kinase MAK 252 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: 396.49 | Molecular Weight (Monoisotopic): 396.1838 | AlogP: 6.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.12 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.32 | CX Basic pKa: 3.47 | CX LogP: 5.50 | CX LogD: 2.86 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.12 |
References
| 1. Eduful BJ, O'Byrne SN, Temme L, Asquith CRM, Liang Y, Picado A, Pilotte JR, Hossain MA, Wells CI, Zuercher WJ, Catta-Preta CMC, Zonzini Ramos P, Santiago AS, Couñago RM, Langendorf CG, Nay K, Oakhill JS, Pulliam TL, Lin C, Awad D, Willson TM, Frigo DE, Scott JW, Drewry DH.. (2021) Hinge Binder Scaffold Hopping Identifies Potent Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CAMKK2) Inhibitor Chemotypes., 64 (15.0): [PMID:34264658] [10.1021/acs.jmedchem.0c02274] |
Source
Source(1):