ID: ALA317292
Chembl Id: CHEMBL317292
PubChem CID: 44330421
Max Phase: Preclinical
Molecular Formula: C28H40N2O5
Molecular Weight: 484.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@H]1CCCN1C(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O
Standard InChI: InChI=1S/C28H40N2O5/c1-19(17-20(2)26(34-5)18-23-11-8-7-9-12-23)14-15-24(29-22(4)31)21(3)27(32)30-16-10-13-25(30)28(33)35-6/h7-9,11-12,14-15,17,20-21,24-26H,10,13,16,18H2,1-6H3,(H,29,31)/b15-14+,19-17+/t20-,21-,24-,25+,26-/m0/s1
Standard InChI Key: RDLNLWFRLNSNIR-BIDBZBLASA-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: 484.64 | Molecular Weight (Monoisotopic): 484.2937 | AlogP: 3.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: 0.63 |
| 1. Gulledge BM, Aggen JB, Eng H, Sweimeh K, Chamberlin AR.. (2003) Microcystin analogues comprised only of Adda and a single additional amino acid retain moderate activity as PP1/PP2A inhibitors., 13 (17): [PMID:14611855] [10.1016/s0960-894x(03)00588-2] |
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