| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA71250
Max Phase: Preclinical
Molecular Formula: C22H21N3O
Molecular Weight: 343.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2cc(NCc3ccccc3OCc3ccccc3)ccc2[nH]1
Standard InChI: InChI=1S/C22H21N3O/c1-16-24-20-12-11-19(13-21(20)25-16)23-14-18-9-5-6-10-22(18)26-15-17-7-3-2-4-8-17/h2-13,23H,14-15H2,1H3,(H,24,25)
Standard InChI Key: XNPKOYKHRYUIPH-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: 343.43 | Molecular Weight (Monoisotopic): 343.1685 | AlogP: 5.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.94 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.61 | CX Basic pKa: 7.76 | CX LogP: 4.15 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.41 |
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):