| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA73117
Max Phase: Preclinical
Molecular Formula: C24H24N4O2
Molecular Weight: 400.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(Cc1ccccc1OCc1ccccc1)c1ccc2[nH]c(CN)nc2c1
Standard InChI: InChI=1S/C24H24N4O2/c1-17(29)28(20-11-12-21-22(13-20)27-24(14-25)26-21)15-19-9-5-6-10-23(19)30-16-18-7-3-2-4-8-18/h2-13H,14-16,25H2,1H3,(H,26,27)
Standard InChI Key: LXKHGPWFAOBLLA-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: 400.48 | Molecular Weight (Monoisotopic): 400.1899 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 7.90 | CX LogP: 2.85 | CX LogD: 2.23 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.28 |
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):