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ID: ALA5208359
Max Phase: Preclinical
Molecular Formula: C23H24N6O3
Molecular Weight: 432.48
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)CC2
Standard InChI: InChI=1S/C23H24N6O3/c1-28-18-13-24-20(32-2)12-15(18)8-9-16(23(28)31)25-22(30)21-26-19-11-10-17(29(19)27-21)14-6-4-3-5-7-14/h3-7,12-13,16-17H,8-11H2,1-2H3,(H,25,30)/t16-,17-/m0/s1
Standard InChI Key: JXFYROJRZJPKTQ-IRXDYDNUSA-N
Associated Targets(Human)
Receptor-interacting serine/threonine-protein kinase 1 1548 Activities
Associated Targets(non-human)
RalA-binding protein 1 1 Activities
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H9c2 3506 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 432.48 | Molecular Weight (Monoisotopic): 432.1910 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.75 | CX Basic pKa: 1.95 | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.68 | Np Likeness Score: -1.08 |
References
| 1. Shi K, Zhang J, Zhou E, Wang J, Wang Y.. (2022) Small-Molecule Receptor-Interacting Protein 1 (RIP1) Inhibitors as Therapeutic Agents for Multifaceted Diseases: Current Medicinal Chemistry Insights and Emerging Opportunities., 65 (22.0): [PMID:36346971] [10.1021/acs.jmedchem.2c01518] |
Source
Source(1):