| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591522
Max Phase: Preclinical
Molecular Formula: C21H33BN2O4
Molecular Weight: 388.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C1(c2ccccc2)CC1)B(O)O
Standard InChI: InChI=1S/C21H33BN2O4/c1-14(2)12-17(19(25)24-18(22(27)28)13-15(3)4)23-20(26)21(10-11-21)16-8-6-5-7-9-16/h5-9,14-15,17-18,27-28H,10-13H2,1-4H3,(H,23,26)(H,24,25)
Standard InChI Key: UDDHMVDDHBIQFF-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent Clp protease proteolytic subunit, mitochondrial 92 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 388.32 | Molecular Weight (Monoisotopic): 388.2533 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Tan J, Grouleff JJ, Jitkova Y, Diaz DB, Griffith EC, Shao W, Bogdanchikova AF, Poda G, Schimmer AD, Lee RE, Yudin AK.. (2019) De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX., 62 (13): [PMID:31187989] [10.1021/acs.jmedchem.9b00878] |
Source
Source(1):