| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA437116
Max Phase: Preclinical
Molecular Formula: C35H48N6O13
Molecular Weight: 760.80
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C35H48N6O13/c1-16(2)28(40-32(50)27(36)17(3)42)33(51)41-29(18(4)43)34(52)38-23(13-19-5-9-21(44)10-6-19)30(48)37-24(15-26(46)47)31(49)39-25(35(53)54)14-20-7-11-22(45)12-8-20/h5-12,16-18,23-25,27-29,42-45H,13-15,36H2,1-4H3,(H,37,48)(H,38,52)(H,39,49)(H,40,50)(H,41,51)(H,46,47)(H,53,54)/t17-,18-,23+,24+,25+,27+,28+,29+/m1/s1
Standard InChI Key: ZZUSQHLNMNBUCT-YKLILUSHSA-N
Associated Targets(non-human)
Proteasome Macropain subunit PRE2 43 Activities
Proteasome Macropain subunit 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Proteasome component C5 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 760.80 | Molecular Weight (Monoisotopic): 760.3279 | AlogP: -2.39 | #Rotatable Bonds: 20 |
| Polar Surface Area: 327.04 | Molecular Species: ACID | HBA: 12 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 7.61 | CX LogP: -4.12 | CX LogD: -7.30 |
| Aromatic Rings: 2 | Heavy Atoms: 54 | QED Weighted: 0.07 | Np Likeness Score: 0.32 |
References
| 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] |
Source
Source(1):