ID: ALA101402
Chembl Id: CHEMBL101402
PubChem CID: 44330374
Max Phase: Preclinical
Molecular Formula: C27H32N2O4
Molecular Weight: 448.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](/C=C/C(C)=C/c1ccccc1Cc1ccccc1)[C@H](C)C(=O)N[C@H](C)C(=O)O
Standard InChI: InChI=1S/C27H32N2O4/c1-18(16-23-12-8-9-13-24(23)17-22-10-6-5-7-11-22)14-15-25(29-21(4)30)19(2)26(31)28-20(3)27(32)33/h5-16,19-20,25H,17H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/b15-14+,18-16+/t19-,20+,25-/m0/s1
Standard InChI Key: BFMPUFFBVZOFNK-ARFYTHITSA-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: 448.56 | Molecular Weight (Monoisotopic): 448.2362 | AlogP: 3.97 | #Rotatable Bonds: 10 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.87 | CX Basic pKa: ┄ | CX LogP: 4.17 | CX LogD: 0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: 0.30 |
| 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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