| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278446
Max Phase: Preclinical
Molecular Formula: C16H15BrN4O3
Molecular Weight: 391.23
Associated Items:
Representations
Canonical SMILES: CC(=O)N1c2nc(C)cc(=O)n2[C@H](c2ccc(Br)cc2)N1C(C)=O
Standard InChI: InChI=1S/C16H15BrN4O3/c1-9-8-14(24)19-15(12-4-6-13(17)7-5-12)20(10(2)22)21(11(3)23)16(19)18-9/h4-8,15H,1-3H3/t15-/m0/s1
Standard InChI Key: WJUVUTHXZGHZOG-HNNXBMFYSA-N
Associated Targets(Human)
Matrix metalloproteinase 13 4133 Activities
Matrix metalloproteinase 10 359 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 391.23 | Molecular Weight (Monoisotopic): 390.0328 | AlogP: 1.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.08 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.81 |
References
| 1. Yue L, Shi Y, Su X, Ouyang L, Wang G, Ye T.. (2021) Matrix metalloproteinases inhibitors in idiopathic pulmonary fibrosis: Medicinal chemistry perspectives., 224 [PMID:34315043] [10.1016/j.ejmech.2021.113714] |
Source
Source(1):