ID: ALA210325
Chembl Id: CHEMBL210325
PubChem CID: 44412240
Max Phase: Preclinical
Molecular Formula: C34H56N4O9
Molecular Weight: 664.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCC(N)C(=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/C34H56N4O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26(35)31(43)37-28(22-24-16-18-25(40)19-17-24)33(45)36-27(20-21-29(41)42)32(44)38-30(23(2)39)34(46)47/h16-19,23,26-28,30,39-40H,3-15,20-22,35H2,1-2H3,(H,36,45)(H,37,43)(H,38,44)(H,41,42)(H,46,47)/t23-,26?,27+,28+,30+/m1/s1
Standard InChI Key: ZGCCSDZZDMJDCH-CQRHBSBTSA-N
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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: 664.84 | Molecular Weight (Monoisotopic): 664.4047 | AlogP: 3.14 | #Rotatable Bonds: 26 |
| Polar Surface Area: 228.38 | Molecular Species: ACID | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.40 | CX Basic pKa: 8.12 | CX LogP: 1.48 | CX LogD: -1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.07 | Np Likeness Score: 0.47 |
| 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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