| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA73945
Max Phase: Preclinical
Molecular Formula: C22H18N4O2
Molecular Weight: 370.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1nc2cc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)ccc2[nH]1
Standard InChI: InChI=1S/C22H18N4O2/c23-13-20-25-18-11-10-17(12-19(18)26-20)24-22(28)16-8-6-15(7-9-16)21(27)14-4-2-1-3-5-14/h1-12H,13,23H2,(H,24,28)(H,25,26)
Standard InChI Key: XNORTXRTROLXIU-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: 370.41 | Molecular Weight (Monoisotopic): 370.1430 | AlogP: 3.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 7.90 | CX LogP: 3.01 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.32 |
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):