| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4101554
Max Phase: Preclinical
Molecular Formula: C18H20Cl2N4O2
Molecular Weight: 395.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc(Cl)c2c(Cl)c(C3=CCOCC3)n(C3CCCNC3)c2n1
Standard InChI: InChI=1S/C18H20Cl2N4O2/c19-12-8-13(17(21)25)23-18-14(12)15(20)16(10-3-6-26-7-4-10)24(18)11-2-1-5-22-9-11/h3,8,11,22H,1-2,4-7,9H2,(H2,21,25)
Standard InChI Key: PTCDBDLJIWEHCS-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: 395.29 | Molecular Weight (Monoisotopic): 394.0963 | AlogP: 3.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.17 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.99 | CX LogP: 2.22 | CX LogD: -0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -0.21 |
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):