ID: ALA5266076
Chembl Id: CHEMBL5266076
Max Phase: Preclinical
Molecular Formula: C20H28N2O5
Molecular Weight: 376.45
Associated Items:
Canonical SMILES: COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
Standard InChI: InChI=1S/C20H28N2O5/c1-20(2,3)10-17(24)22-12-15(23)9-16(22)18(25)21-11-13-5-7-14(8-6-13)19(26)27-4/h5-8,15-16,23H,9-12H2,1-4H3,(H,21,25)/t15-,16+/m1/s1
Standard InChI Key: LUXKEEIMLQRZAH-CVEARBPZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 376.45 | Molecular Weight (Monoisotopic): 376.1998 | AlogP: 1.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.24 | CX LogD: 1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.72 |
| 1. Palacios DS.. (2022) Drug Hunting at the Nexus of Medicinal Chemistry and Chemical Biology and the Discovery of Novel Therapeutic Modalities., 65 (20.0): [PMID:36206538] [10.1021/acs.jmedchem.2c01491] |
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