ID: ALA316507
Chembl Id: CHEMBL316507
PubChem CID: 44330442
Max Phase: Preclinical
Molecular Formula: C27H38N2O5
Molecular Weight: 470.61
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)N1CCC[C@@H]1C(=O)O
Standard InChI: InChI=1S/C27H38N2O5/c1-18(16-19(2)25(34-5)17-22-10-7-6-8-11-22)13-14-23(28-21(4)30)20(3)26(31)29-15-9-12-24(29)27(32)33/h6-8,10-11,13-14,16,19-20,23-25H,9,12,15,17H2,1-5H3,(H,28,30)(H,32,33)/b14-13+,18-16+/t19-,20-,23-,24+,25-/m0/s1
Standard InChI Key: IFWHRSAJDUCTAY-ANFUCANNSA-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: 470.61 | Molecular Weight (Monoisotopic): 470.2781 | AlogP: 3.60 | #Rotatable Bonds: 11 |
| Polar Surface Area: 95.94 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.87 | CX Basic pKa: ┄ | CX LogP: 3.22 | CX LogD: -0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: 0.74 |
| 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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