ID: ALA388565
Chembl Id: CHEMBL388565
PubChem CID: 14524973
Max Phase: Preclinical
Molecular Formula: C22H18O9
Molecular Weight: 426.38
Molecule Type: Small molecule
Associated Items:
Synonyms: maggiemycin | Maggiemycin|methyl 2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate|CHEMBL388565|SCHEMBL4384777|CHEBI:205824|FCUPTGDGQULLKX-UHFFFAOYSA-N
Canonical SMILES: CCC1(O)CC(=O)c2c(O)c3c(c(O)c2C1C(=O)OC)C(=O)c1cccc(O)c1C3=O
Standard InChI: InChI=1S/C22H18O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,16,23,27-28,30H,3,7H2,1-2H3
Standard InChI Key: FCUPTGDGQULLKX-UHFFFAOYSA-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: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 426.38 | Molecular Weight (Monoisotopic): 426.0951 | AlogP: 1.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 158.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.42 | CX Basic pKa: ┄ | CX LogP: 4.01 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: 1.47 |
| 1. Käpylä J, Pentikäinen OT, Nyrönen T, Nissinen L, Lassander S, Jokinen J, Lahti M, Marjamäki A, Johnson MS, Heino J.. (2007) Small molecule designed to target metal binding site in the alpha2I domain inhibits integrin function., 50 (11): [PMID:17447751] [10.1021/jm070063t] |
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