| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4092706
Max Phase: Preclinical
Molecular Formula: C19H18Cl2N4O
Molecular Weight: 389.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc(Cl)c2c(Cl)c(-c3ccccc3)n(C3CCCNC3)c2n1
Standard InChI: InChI=1S/C19H18Cl2N4O/c20-13-9-14(18(22)26)24-19-15(13)16(21)17(11-5-2-1-3-6-11)25(19)12-7-4-8-23-10-12/h1-3,5-6,9,12,23H,4,7-8,10H2,(H2,22,26)
Standard InChI Key: LMUQPBXEPPNVJF-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: 389.29 | Molecular Weight (Monoisotopic): 388.0858 | AlogP: 4.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.94 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 3.56 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.62 |
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):