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ID: ALA3747486
Max Phase: Preclinical
Molecular Formula: C20H20F2N4O2
Molecular Weight: 386.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCCCC3)nc21
Standard InChI: InChI=1S/C20H20F2N4O2/c1-26-18-12(11-23-20(25-18)24-14-5-3-2-4-6-14)9-17(19(26)27)28-16-8-7-13(21)10-15(16)22/h7-11,14H,2-6H2,1H3,(H,23,24,25)
Standard InChI Key: IRALUAJNHAVHJX-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 1 5038 Activities
HEK293 82097 Activities
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Associated Targets(non-human)
Mitogen-activated protein kinase 8 32 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: 386.40 | Molecular Weight (Monoisotopic): 386.1554 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.56 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.21 |
References
| 1. Simon-Szabó L, Kokas M, Greff Z, Boros S, Bánhegyi P, Zsákai L, Szántai-Kis C, Vantus T, Mandl J, Bánhegyi G, Vályi-Nagy I, Őrfi L, Ullrich A, Csala M, Kéri G.. (2016) Novel compounds reducing IRS-1 serine phosphorylation for treatment of diabetes., 26 (2): [PMID:26704265] [10.1016/j.bmcl.2015.11.099] |
Source
Source(1):