| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4634392
Max Phase: Preclinical
Molecular Formula: C14H17BrN2O3
Molecular Weight: 341.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CC1NC(=O)N(OCc2ccc(Br)cc2)C1=O
Standard InChI: InChI=1S/C14H17BrN2O3/c1-9(2)7-12-13(18)17(14(19)16-12)20-8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)
Standard InChI Key: BHWSJZYBTLUCRH-UHFFFAOYSA-N
Associated Targets(Human)
HEp-2 3859 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 341.21 | Molecular Weight (Monoisotopic): 340.0423 | AlogP: 2.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.53 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.19 |
References
| 1. Cho S, Kim SH, Shin D.. (2019) Recent applications of hydantoin and thiohydantoin in medicinal chemistry., 164 [PMID:30622025] [10.1016/j.ejmech.2018.12.066] |
Source
Source(1):