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ID: ALA1082153
Max Phase: Preclinical
Molecular Formula: C22H20ClN3O4
Molecular Weight: 425.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21
Standard InChI: InChI=1S/C22H20ClN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)
Standard InChI Key: ZFJJSMUJXGVEEW-UHFFFAOYSA-N
Associated Targets(Human)
Protein kinase C alpha 5923 Activities
Glycogen synthase kinase-3 beta 11785 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Sensor protein kinase WalK 11 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: 425.87 | Molecular Weight (Monoisotopic): 425.1142 | AlogP: 2.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: 3.70 | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -0.46 |
References
| 1. Gong L, Hirschfeld D, Tan YC, Heather Hogg J, Peltz G, Avnur Z, Dunten P.. (2010) Discovery of potent and bioavailable GSK-3beta inhibitors., 20 (5): [PMID:20138512] [10.1016/j.bmcl.2010.01.038] |
| 2. Wilke KE, Fihn CA, Carlson EE.. (2018) Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition., 26 (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047] |
Source
Source(1):