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ID: ALA4540910
Max Phase: Preclinical
Molecular Formula: C18H20Cl2N4O2
Molecular Weight: 395.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
Standard InChI: InChI=1S/C18H20Cl2N4O2/c1-26-8-3-2-6-14-16(20)15-12(19)9-13(17(21)25)23-18(15)24(14)11-5-4-7-22-10-11/h9,11,22H,3-5,7-8,10H2,1H3,(H2,21,25)/t11-/m0/s1
Standard InChI Key: NEBCCMOWOJKFFS-NSHDSACASA-N
Associated Targets(Human)
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM (115 Activities)
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KG-1 (867 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5 (3021 Activities)
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GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
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CDK3 Tchem Cyclin-dependent kinase 3 (565 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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DYRK3 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 3 (1018 Activities)
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RPS6KA2 Tchem Ribosomal protein S6 kinase alpha 2 (2184 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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: 395.29 | Molecular Weight (Monoisotopic): 394.0963 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| 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: 9.96 | CX LogP: 2.55 | CX LogD: 0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.45 |
References
| 1. Barberis C, Pribish J, Tserlin E, Gross A, Czekaj M, Barragué M, Erdman P, Maniar S, Jiang J, Fire L, Patel V, Hebert A, Levit M, Wang A, Sun F, Huang SA.. (2019) Discovery of N-substituted 7-azaindoles as Pan-PIM kinases inhibitors - Lead optimization - Part III., 29 (3): [PMID:30553737] [10.1016/j.bmcl.2018.12.015] |
Source
Source(1):