| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592190
Max Phase: Preclinical
Molecular Formula: C16H20BrNO2
Molecular Weight: 338.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCN(CC(=O)OC(C)(C)C)Cc1ccc(Br)cc1
Standard InChI: InChI=1S/C16H20BrNO2/c1-5-10-18(12-15(19)20-16(2,3)4)11-13-6-8-14(17)9-7-13/h1,6-9H,10-12H2,2-4H3
Standard InChI Key: QGBVLIXLCXGNAG-UHFFFAOYSA-N
Associated Targets(Human)
Pyrroline-5-carboxylate reductase 1, mitochondrial 71 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: 338.25 | Molecular Weight (Monoisotopic): 337.0677 | AlogP: 3.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.35 | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: -1.51 |
References
| 1. Milne K, Sun J, Zaal EA, Mowat J, Celie PHN, Fish A, Berkers CR, Forlani G, Loayza-Puch F, Jamieson C, Agami R.. (2019) A fragment-like approach to PYCR1 inhibition., 29 (18): [PMID:31362921] [10.1016/j.bmcl.2019.07.047] |
Source
Source(1):