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Allolaurinterol
ID: ALA4099907
Chembl Id: CHEMBL4099907
PubChem CID: 470278
Max Phase: Preclinical
Molecular Formula: C15H19BrO
Molecular Weight: 295.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C=C1CC[C@@](C)(c2cc(Br)c(C)cc2O)[C@H]1C
Standard InChI: InChI=1S/C15H19BrO/c1-9-5-6-15(4,11(9)3)12-8-13(16)10(2)7-14(12)17/h7-8,11,17H,1,5-6H2,2-4H3/t11-,15+/m0/s1
Standard InChI Key: MVAODKJBZLOXDH-XHDPSFHLSA-N
Associated Targets(Human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 295.22 | Molecular Weight (Monoisotopic): 294.0619 | AlogP: 4.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.77 | CX Basic pKa: ┄ | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: 1.66 |
References
| 1. Tillotson J, Kedzior M, Guimarães L, Ross AB, Peters TL, Ambrose AJ, Schmidlin CJ, Zhang DD, Costa-Lotufo LV, Rodríguez AD, Schatz JH, Chapman E.. (2017) ATP-competitive, marine derived natural products that target the DEAD box helicase, eIF4A., 27 (17): [PMID:28757063] [10.1016/j.bmcl.2017.07.045] |
