| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA318253
Max Phase: Preclinical
Molecular Formula: C25H36N2O5
Molecular Weight: 444.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](C)C(=O)O
Standard InChI: InChI=1S/C25H36N2O5/c1-16(14-17(2)23(32-6)15-21-10-8-7-9-11-21)12-13-22(27-20(5)28)18(3)24(29)26-19(4)25(30)31/h7-14,17-19,22-23H,15H2,1-6H3,(H,26,29)(H,27,28)(H,30,31)/b13-12+,16-14+/t17-,18-,19+,22-,23-/m0/s1
Standard InChI Key: JTOZWTDCDPQQIV-INTSVSHNSA-N
Associated Targets(Human)
Protein phosphatase 2C beta 71 Activities
Protein phosphatase 2C alpha 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform 49 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: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 444.57 | Molecular Weight (Monoisotopic): 444.2624 | AlogP: 3.11 | #Rotatable Bonds: 12 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.87 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: -0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: 0.83 |
References
| 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] |
Source
Source(1):