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ID: ALA4083330
Max Phase: Preclinical
Molecular Formula: C21H24ClN5O
Molecular Weight: 397.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2ccc(N3CCN(C)CC3)cc2)n(C)c2nc(C(N)=O)cc(Cl)c12
Standard InChI: InChI=1S/C21H24ClN5O/c1-13-18-16(22)12-17(20(23)28)24-21(18)26(3)19(13)14-4-6-15(7-5-14)27-10-8-25(2)9-11-27/h4-7,12H,8-11H2,1-3H3,(H2,23,28)
Standard InChI Key: NRUZNJWVGOUCHT-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM2 5873 Activities
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: 397.91 | Molecular Weight (Monoisotopic): 397.1669 | AlogP: 3.05 | #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: 3.32 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.14 |
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] |
Source
Source(1):