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ID: ALA4084410
Max Phase: Preclinical
Molecular Formula: C17H17ClN4
Molecular Weight: 312.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12
Standard InChI: InChI=1S/C17H17ClN4/c18-15-5-6-20-17-14(15)11-16(21-17)12-1-3-13(4-2-12)22-9-7-19-8-10-22/h1-6,11,19H,7-10H2,(H,20,21)
Standard InChI Key: FJQBSGFTULZRMG-UHFFFAOYSA-N
Associated Targets(Human)
Cell division cycle 7-related protein kinase 1385 Activities
Cyclin-dependent kinase 9 2495 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 312.80 | Molecular Weight (Monoisotopic): 312.1142 | AlogP: 3.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.95 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 8.88 | CX LogP: 2.97 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.10 |
References
| 1. 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):