| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA70561
Max Phase: Preclinical
Molecular Formula: C21H20N4S
Molecular Weight: 360.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1nc2cc(NCc3ccccc3Sc3ccccc3)ccc2[nH]1
Standard InChI: InChI=1S/C21H20N4S/c22-13-21-24-18-11-10-16(12-19(18)25-21)23-14-15-6-4-5-9-20(15)26-17-7-2-1-3-8-17/h1-12,23H,13-14,22H2,(H,24,25)
Standard InChI Key: XLJMVHQJGGOMCU-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: 360.49 | Molecular Weight (Monoisotopic): 360.1409 | AlogP: 4.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: 7.93 | CX LogP: 3.84 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -1.49 |
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):