ID: ALA100880
Chembl Id: CHEMBL100880
PubChem CID: 44330375
Max Phase: Preclinical
Molecular Formula: C26H38N2O3
Molecular Weight: 426.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCCC1
Standard InChI: InChI=1S/C26H38N2O3/c1-19(17-20(2)25(31-5)18-23-11-7-6-8-12-23)13-14-24(27-22(4)29)21(3)26(30)28-15-9-10-16-28/h6-8,11-14,17,20-21,24-25H,9-10,15-16,18H2,1-5H3,(H,27,29)/b14-13+,19-17+/t20-,21-,24-,25-/m0/s1
Standard InChI Key: MYCAUYAHMJYCCG-SEIZEGDVSA-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: 426.60 | Molecular Weight (Monoisotopic): 426.2882 | AlogP: 4.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: 0.54 |
| 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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