ID: ALA209568
Chembl Id: CHEMBL209568
PubChem CID: 44412239
Max Phase: Preclinical
Molecular Formula: C34H55N3O9
Molecular Weight: 649.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C34H55N3O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(40)35-28(23-25-17-19-26(39)20-18-25)33(44)36-27(21-22-30(41)42)32(43)37-31(24(2)38)34(45)46/h17-20,24,27-28,31,38-39H,3-16,21-23H2,1-2H3,(H,35,40)(H,36,44)(H,37,43)(H,41,42)(H,45,46)/t24-,27+,28+,31+/m1/s1
Standard InChI Key: JFUKPHXMRQLKAY-YBXPBZDNSA-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: 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 |
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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: 649.83 | Molecular Weight (Monoisotopic): 649.3938 | AlogP: 4.20 | #Rotatable Bonds: 26 |
| Polar Surface Area: 202.36 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.40 | CX Basic pKa: ┄ | CX LogP: 5.02 | CX LogD: -1.51 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.07 | Np Likeness Score: 0.33 |
| 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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