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ID: ALA3691975
Max Phase: Preclinical
Molecular Formula: C27H28F3N5O4
Molecular Weight: 543.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC)cc3F)n2)C[C@@H]1C
Standard InChI: InChI=1S/C27H28F3N5O4/c1-13-8-14(9-20(31)24(13)35-27(37)39-3)16-6-7-32-12-22(16)34-26(36)21-5-4-17(28)25(33-21)23-18(29)10-15(38-2)11-19(23)30/h4-7,10-14,20,24H,8-9,31H2,1-3H3,(H,34,36)(H,35,37)/t13-,14+,20+,24-/m0/s1
Standard InChI Key: IGZIVKKJEQRJRW-AAFMXAAGSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM3 4133 Activities
Serine/threonine-protein kinase PIM2 5873 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase PIM1 9629 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: 543.55 | Molecular Weight (Monoisotopic): 543.2093 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.46 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.65 | CX Basic pKa: 9.29 | CX LogP: 3.56 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.42 | Np Likeness Score: -0.56 |
References
| 1. (2015) Ring-substituted N-pyridinyl amides as kinase inhibitors, |
Source
Source(1):