| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4796578
Max Phase: Preclinical
Molecular Formula: C15H18ClFN4O
Molecular Weight: 324.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@@H](C)[C@@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
Standard InChI: InChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15+/m0/s1
Standard InChI Key: HDYFVAJZXGMYBL-BJOHPYRUSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM1 9629 Activities
Serine/threonine-protein kinase PIM2 5873 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KG-1 867 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 324.79 | Molecular Weight (Monoisotopic): 324.1153 | AlogP: 2.36 | #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: 9.60 | CX LogP: 1.92 | CX LogD: -0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -0.46 |
References
| 1. Barberis C,Erdman P,Czekaj M,Fire L,Pribish J,Tserlin E,Maniar S,Batchelor JD,Liu J,Patel VF,Hebert A,Levit M,Wang A,Sun F,Huang SA. (2020) Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model., 30 (23): [PMID:33096160] [10.1016/j.bmcl.2020.127625] |
Source
Source(1):