| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA70445
Max Phase: Preclinical
Molecular Formula: C4H12N2
Molecular Weight: 88.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNCCN
Standard InChI: InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3
Standard InChI Key: SCZVXVGZMZRGRU-UHFFFAOYSA-N
Associated Targets(non-human)
Matrix metalloproteinase 9 44 Activities
Molecule Features
| Natural Product: Yes | 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: 88.15 | Molecular Weight (Monoisotopic): 88.1000 | AlogP: -0.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.05 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.14 | CX LogP: -0.63 | CX LogD: -3.43 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.46 | Np Likeness Score: -0.16 |
References
| 1. Wang X, Choe Y, Craik CS, Ellman JA.. (2002) Design and synthesis of novel inhibitors of gelatinase B., 12 (16): [PMID:12127537] [10.1016/s0960-894x(02)00365-7] |
Source
Source(1):