| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4082030
Max Phase: Preclinical
Molecular Formula: C15H16N4O5
Molecular Weight: 332.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(OCC(=O)N/N=C2\C(=O)NC(=O)N=C2O)cc1
Standard InChI: InChI=1S/C15H16N4O5/c1-8(2)9-3-5-10(6-4-9)24-7-11(20)18-19-12-13(21)16-15(23)17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,20)(H2,16,17,21,22,23)
Standard InChI Key: JIJMIFULGIHRTH-UHFFFAOYSA-N
Associated Targets(non-human)
Snake venom metalloproteinase Bap1 31 Activities
Molecule Features
| Natural Product: No | 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 |
|---|
Properties
| Molecular Weight: 332.32 | Molecular Weight (Monoisotopic): 332.1121 | AlogP: 0.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 129.45 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.89 | CX Basic pKa: | CX LogP: 1.64 | CX LogD: -3.16 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.35 |
References
| 1. Villalta-Romero F, Borro L, Mandic B, Escalante T, Rucavado A, Gutiérrez JM, Neshich G, Tasic L.. (2017) Discovery of small molecule inhibitors for the snake venom metalloprotease BaP1 using in silico and in vitro tests., 27 (9): [PMID:28347665] [10.1016/j.bmcl.2017.03.007] |
Source
Source(1):