ID: ALA496930
Chembl Id: CHEMBL496930
Max Phase: Preclinical
Molecular Formula: C31H38O7
Molecular Weight: 522.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(O)c(C(=O)CCc2ccccc2)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
Standard InChI: InChI=1S/C31H38O7/c1-16(2)15-19(22-27(36)30(4,5)29(38)31(6,7)28(22)37)21-24(33)17(3)25(34)23(26(21)35)20(32)14-13-18-11-9-8-10-12-18/h8-12,16,19,33-36H,13-15H2,1-7H3
Standard InChI Key: LCFIVEWYLOYPOX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 522.64 | Molecular Weight (Monoisotopic): 522.2618 | AlogP: 6.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.29 | CX Basic pKa: ┄ | CX LogP: 8.52 | CX LogD: 5.49 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: 1.45 |
| 1. Carroll AR, Urban S, Lamb J, Moni R, Guymer GP, Forster PI, Quinn RJ.. (2008) Corymbones A and B, phloroglucinols with thyrotropin releasing hormone receptor 2 binding affinity from the flowers of Corymbia peltata., 71 (5): [PMID:18412395] [10.1021/np0706567] |
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