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ID: ALA3746284
Max Phase: Preclinical
Molecular Formula: C25H23Cl2N5O3
Molecular Weight: 512.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21
Standard InChI: InChI=1S/C25H23Cl2N5O3/c1-31-23-15(13-21(24(31)34)35-22-19(26)3-2-4-20(22)27)14-28-25(30-23)29-16-5-7-17(8-6-16)32-11-9-18(33)10-12-32/h2-8,13-14,18,33H,9-12H2,1H3,(H,28,29,30)
Standard InChI Key: HHBDQFLZIWRDQU-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
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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: 512.40 | Molecular Weight (Monoisotopic): 511.1178 | AlogP: 5.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.80 | CX LogP: 4.44 | CX LogD: 4.43 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -0.97 |
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):