| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA68529
Max Phase: Preclinical
Molecular Formula: C23H23N3O
Molecular Weight: 357.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1cc2cc(NCc3ccccc3OCc3ccccc3)ccc2[nH]1
Standard InChI: InChI=1S/C23H23N3O/c24-14-21-13-19-12-20(10-11-22(19)26-21)25-15-18-8-4-5-9-23(18)27-16-17-6-2-1-3-7-17/h1-13,25-26H,14-16,24H2
Standard InChI Key: XRDFRPJTYPMPAR-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: 357.46 | Molecular Weight (Monoisotopic): 357.1841 | AlogP: 4.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.07 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.86 | CX LogP: 3.88 | CX LogD: 2.42 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.97 |
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):