| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA327726
Max Phase: Preclinical
Molecular Formula: C30H45N3O6
Molecular Weight: 543.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](CCC(=O)N(C)C)NC(=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/C30H45N3O6/c1-20(18-21(2)27(38-7)19-24-12-10-9-11-13-24)14-15-25(31-23(4)34)22(3)29(36)32-26(30(37)39-8)16-17-28(35)33(5)6/h9-15,18,21-22,25-27H,16-17,19H2,1-8H3,(H,31,34)(H,32,36)/b15-14+,20-18+/t21-,22-,25-,26+,27-/m0/s1
Standard InChI Key: WRWZDARNHNBMDM-CMBIZLRMSA-N
Associated Targets(Human)
Protein phosphatase 2C alpha 38 Activities
Associated Targets(non-human)
Serine-threonine protein phosphatase 2A regulatory subunit 96 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: 543.71 | Molecular Weight (Monoisotopic): 543.3308 | AlogP: 3.05 | #Rotatable Bonds: 15 |
| Polar Surface Area: 114.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.49 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: 0.48 |
References
| 1. Gulledge BM, Aggen JB, Chamberlin AR.. (2003) Linearized and truncated microcystin analogues as inhibitors of protein phosphatases 1 and 2A., 13 (17): [PMID:14611854] [10.1016/s0960-894x(03)00589-4] |
Source
Source(1):