ID: ALA4127245
Chembl Id: CHEMBL4127245
PubChem CID: 68778271
Max Phase: Preclinical
Molecular Formula: C23H20N2O2
Molecular Weight: 356.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
Standard InChI: InChI=1S/C23H20N2O2/c1-14(2)19-10-16(8-9-18(19)23(26)27)21-13-25-22-20(21)11-17(12-24-22)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,25)(H,26,27)
Standard InChI Key: SQQCNWHVXWEWKZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 356.43 | Molecular Weight (Monoisotopic): 356.1525 | AlogP: 5.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.98 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 2.90 | CX LogP: 5.11 | CX LogD: 2.17 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -0.22 |
| 1. Price DJ, Drewry DH, Schaller LT, Thompson BD, Reid PR, Maloney PR, Liang X, Banker P, Buckholz RG, Selley PK, McDonald OB, Smith JL, Shearer TW, Cox RF, Williams SP, Reid RA, Tacconi S, Faggioni F, Piubelli C, Sartori I, Tessari M, Wang TY.. (2018) An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model., 28 (10): [PMID:29653895] [10.1016/j.bmcl.2018.03.034] |
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