ID: ALA5175587
Chembl Id: CHEMBL5175587
PubChem CID: 168276106
Max Phase: Preclinical
Molecular Formula: C24H36ClN5O5
Molecular Weight: 510.04
Associated Items:
Canonical SMILES: Cc1ccc(CNC(=O)CNC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
Standard InChI: InChI=1S/C24H36ClN5O5/c1-16-5-7-17(8-6-16)14-27-22(34)15-28-23(35)18(9-10-20(32)30-24(2,3)4)29-19(31)11-12-26-21(33)13-25/h5-8,18H,9-15H2,1-4H3,(H,26,33)(H,27,34)(H,28,35)(H,29,31)(H,30,32)/t18-/m0/s1
Standard InChI Key: IBZJRTWECIUZCR-SFHVURJKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 510.04 | Molecular Weight (Monoisotopic): 509.2405 | AlogP: 0.65 | #Rotatable Bonds: 13 |
| Polar Surface Area: 145.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.37 | CX Basic pKa: | CX LogP: -0.42 | CX LogD: -0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: -1.04 |
| 1. Nan G, Huang L, Li Y, Yang Y, Yang Y, Li K, Lai F, Chen X, Xiao Z.. (2022) Identification of N, C-capped di- and tripeptides as selective immunoproteasome inhibitors., 234 [PMID:35286927] [10.1016/j.ejmech.2022.114252] |
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