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ID: ALA4098659
Max Phase: Preclinical
Molecular Formula: C20H22ClN5O
Molecular Weight: 383.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(-c3cc4c(Cl)cc(C(N)=O)nc4n3C)cc2)CC1
Standard InChI: InChI=1S/C20H22ClN5O/c1-24-7-9-26(10-8-24)14-5-3-13(4-6-14)18-11-15-16(21)12-17(19(22)27)23-20(15)25(18)2/h3-6,11-12H,7-10H2,1-2H3,(H2,22,27)
Standard InChI Key: ZHUIPHDJCHSZFK-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM2 5873 Activities
Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase PIM3 4133 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: 383.88 | Molecular Weight (Monoisotopic): 383.1513 | AlogP: 2.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.88 | CX LogP: 2.81 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.12 |
References
| 1. Barberis C, Moorcroft N, Pribish J, Tserlin E, Gross A, Czekaj M, Barrague M, Erdman P, Majid T, Batchelor J, Levit M, Hebert A, Shen L, Moreno-Mazza S, Wang A.. (2017) Discovery of N-substituted 7-azaindoles as Pan-PIM kinase inhibitors - Lead series identification - Part II., 27 (20): [PMID:28927793] [10.1016/j.bmcl.2017.08.068] |
| 2. Barberis C, Moorcroft N, Arendt C, Levit M, Moreno-Mazza S, Batchelor J, Mechin I, Majid T.. (2017) Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I., 27 (20): [PMID:28947155] [10.1016/j.bmcl.2017.08.069] |
Source
Source(1):