ID: ALA2031676
Chembl Id: CHEMBL2031676
PubChem CID: 60168276
Max Phase: Preclinical
Molecular Formula: C15H14O5
Molecular Weight: 274.27
Molecule Type: Small molecule
Associated Items:
Synonyms: blapsin B | blapsin B|CHEMBL2031676|BDBM50383921
Canonical SMILES: Oc1ccc(C2OCCc3cc(O)c(O)cc32)cc1O
Standard InChI: InChI=1S/C15H14O5/c16-11-2-1-9(6-12(11)17)15-10-7-14(19)13(18)5-8(10)3-4-20-15/h1-2,5-7,15-19H,3-4H2
Standard InChI Key: OLEHILHKGHOVLE-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: 274.27 | Molecular Weight (Monoisotopic): 274.0841 | AlogP: 2.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 90.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.97 | CX Basic pKa: ┄ | CX LogP: 2.46 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: 0.92 |
| 1. Yan YM, Dai HQ, Du Y, Schneider B, Guo H, Li DP, Zhang LX, Fu H, Dong XP, Cheng YX.. (2012) Identification of blapsins A and B as potent small-molecule 14-3-3 inhibitors from the insect Blaps japanensis., 22 (12): [PMID:22578460] [10.1016/j.bmcl.2012.04.027] |
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