| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277215
Max Phase: Preclinical
Molecular Formula: C13H23N5
Molecular Weight: 249.36
Associated Items:
Representations
Canonical SMILES: c1cc2nc(c1)CNCCNCCNCCNC2
Standard InChI: InChI=1S/C13H23N5/c1-2-12-10-16-8-6-14-4-5-15-7-9-17-11-13(3-1)18-12/h1-3,14-17H,4-11H2
Standard InChI Key: UJPWFBPXKOLBJT-UHFFFAOYSA-N
Associated Targets(Human)
Matrix metalloproteinase-2 6627 Activities
Matrix metalloproteinase 9 6779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 249.36 | Molecular Weight (Monoisotopic): 249.1953 | AlogP: -0.55 | #Rotatable Bonds: 0 |
| Polar Surface Area: 61.01 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.89 | CX LogP: -0.87 | CX LogD: -4.20 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.50 | Np Likeness Score: 0.16 |
References
| 1. Sanyal S, Amin SA, Banerjee P, Gayen S, Jha T.. (2022) A review of MMP-2 structures and binding mode analysis of its inhibitors to strategize structure-based drug design., 74 [PMID:36244233] [10.1016/j.bmc.2022.117044] |
Source
Source(1):