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ID: ALA2035637
Max Phase: Preclinical
Molecular Formula: C17H18BrN3O2
Molecular Weight: 376.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCCC(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
Standard InChI: InChI=1S/C17H18BrN3O2/c1-21-6-2-3-10(9-21)7-14-19-15-12-8-11(18)4-5-13(12)23-16(15)17(22)20-14/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20,22)
Standard InChI Key: HNXYPVWPNANYAO-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM1 9629 Activities
Serine/threonine-protein kinase PIM2 5873 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Casein kinase II alpha'/ beta 96 Activities
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Associated Targets(non-human)
MDCK 10148 Activities
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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
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Properties
| Molecular Weight: 376.25 | Molecular Weight (Monoisotopic): 375.0582 | AlogP: 3.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.13 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.50 | CX Basic pKa: 9.22 | CX LogP: 1.63 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -0.75 |
References
| 1. Tsuhako AL, Brown DS, Koltun ES, Aay N, Arcalas A, Chan V, Du H, Engst S, Franzini M, Galan A, Huang P, Johnston S, Kane B, Kim MH, Laird AD, Lin R, Mock L, Ngan I, Pack M, Stott G, Stout TJ, Yu P, Zaharia C, Zhang W, Zhou P, Nuss JM, Kearney PC, Xu W.. (2012) The design, synthesis, and biological evaluation of PIM kinase inhibitors., 22 (11): [PMID:22542012] [10.1016/j.bmcl.2012.04.025] |
Source
Source(1):