ID: ALA476884
Chembl Id: CHEMBL476884
Cas Number: 137182-39-9
PubChem CID: 132036
Max Phase: Preclinical
Molecular Formula: C13H9Br3O5
Molecular Weight: 484.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cc(Cc2c(O)cc(O)c(Br)c2O)c(Br)c(Br)c1O
Standard InChI: InChI=1S/C13H9Br3O5/c14-9-4(2-8(19)13(21)11(9)16)1-5-6(17)3-7(18)10(15)12(5)20/h2-3,17-21H,1H2
Standard InChI Key: ILWIINNNOSHNIH-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: 484.92 | Molecular Weight (Monoisotopic): 481.8000 | AlogP: 4.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.58 | CX Basic pKa: ┄ | CX LogP: 4.85 | CX LogD: 4.61 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.41 | Np Likeness Score: 1.61 |
| 1. Potts BC, Faulkner DJ, Jacobs RS.. (1992) Phospholipase A2 inhibitors from marine organisms., 55 (12): [PMID:1294693] [10.1021/np50090a001] |
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