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ID: ALA3691978
Max Phase: Preclinical
Molecular Formula: C25H24F3N9O
Molecular Weight: 523.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1n1ccnn1
Standard InChI: InChI=1S/C25H24F3N9O/c1-13-11-36(12-18(30)24(13)37-8-7-32-35-37)20-5-6-31-10-19(20)33-25(38)23-17(29)9-16(28)22(34-23)21-14(26)3-2-4-15(21)27/h2-10,13,18,24H,11-12,29-30H2,1H3,(H,33,38)/t13-,18+,24-/m0/s1
Standard InChI Key: DFRBAIKCWZMMMO-VWUJSKNHSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM3 4133 Activities
Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase PIM2 5873 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: 523.52 | Molecular Weight (Monoisotopic): 523.2056 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.87 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.52 | CX LogP: 2.94 | CX LogD: 0.33 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -0.97 |
References
| 1. (2015) Ring-substituted N-pyridinyl amides as kinase inhibitors, |
Source
Source(1):