| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA68315
Max Phase: Preclinical
Molecular Formula: C17H14F2N4O
Molecular Weight: 328.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1nc2cc(NC(=O)/C=C/c3c(F)cccc3F)ccc2[nH]1
Standard InChI: InChI=1S/C17H14F2N4O/c18-12-2-1-3-13(19)11(12)5-7-17(24)21-10-4-6-14-15(8-10)23-16(9-20)22-14/h1-8H,9,20H2,(H,21,24)(H,22,23)/b7-5+
Standard InChI Key: WUYQZLCOPIAVCU-FNORWQNLSA-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: 328.32 | Molecular Weight (Monoisotopic): 328.1136 | AlogP: 2.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 7.90 | CX LogP: 2.34 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.67 |
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):