ID: ALA98661
Chembl Id: CHEMBL98661
PubChem CID: 44330432
Max Phase: Preclinical
Molecular Formula: C26H36N2O7
Molecular Weight: 488.58
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)N(CC(=O)O)CC(=O)O
Standard InChI: InChI=1S/C26H36N2O7/c1-17(13-18(2)23(35-5)14-21-9-7-6-8-10-21)11-12-22(27-20(4)29)19(3)26(34)28(15-24(30)31)16-25(32)33/h6-13,18-19,22-23H,14-16H2,1-5H3,(H,27,29)(H,30,31)(H,32,33)/b12-11+,17-13+/t18-,19-,22-,23-/m0/s1
Standard InChI Key: HMYHKYDEYDZROK-DLWCCCOASA-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: 488.58 | Molecular Weight (Monoisotopic): 488.2523 | AlogP: 2.52 | #Rotatable Bonds: 14 |
| Polar Surface Area: 133.24 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.37 | CX Basic pKa: ┄ | CX LogP: 2.08 | CX LogD: -4.50 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: 0.64 |
| 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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