| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA70885
Max Phase: Preclinical
Molecular Formula: C22H22N4O
Molecular Weight: 358.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1nc2cc(NCc3ccc(OCc4ccccc4)cc3)ccc2[nH]1
Standard InChI: InChI=1S/C22H22N4O/c23-13-22-25-20-11-8-18(12-21(20)26-22)24-14-16-6-9-19(10-7-16)27-15-17-4-2-1-3-5-17/h1-12,24H,13-15,23H2,(H,25,26)
Standard InChI Key: IVGXSTJPWGCWAR-UHFFFAOYSA-N
Associated Targets(non-human)
Matrix metalloproteinase 9 44 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: 358.44 | Molecular Weight (Monoisotopic): 358.1794 | AlogP: 4.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: 7.93 | CX LogP: 3.22 | CX LogD: 2.58 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -1.31 |
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):