ID: ALA209984
Chembl Id: CHEMBL209984
PubChem CID: 44412279
Max Phase: Preclinical
Molecular Formula: C33H54N4O8
Molecular Weight: 634.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C33H54N4O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(41)35-26(21-24-17-19-25(39)20-18-24)31(42)36-27(22-28(34)40)32(43)37-30(23(2)38)33(44)45/h17-20,23,26-27,30,38-39H,3-16,21-22H2,1-2H3,(H2,34,40)(H,35,41)(H,36,42)(H,37,43)(H,44,45)/t23-,26+,27+,30+/m1/s1
Standard InChI Key: YYARDJODEXMNEY-RLKDAVGGSA-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: Small molecule | 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: 634.82 | Molecular Weight (Monoisotopic): 634.3942 | AlogP: 3.21 | #Rotatable Bonds: 25 |
| Polar Surface Area: 208.15 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.60 | CX Basic pKa: ┄ | CX LogP: 3.92 | CX LogD: 0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.08 | Np Likeness Score: 0.30 |
| 1. Basse N, Papapostolou D, Pagano M, Reboud-Ravaux M, Bernard E, Felten AS, Vanderesse R.. (2006) Development of lipopeptides for inhibiting 20S proteasomes., 16 (12): [PMID:16630721] [10.1016/j.bmcl.2006.03.033] |
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