ID: ALA306862
Chembl Id: CHEMBL306862
PubChem CID: 44310565
Max Phase: Preclinical
Molecular Formula: C22H20N4O2
Molecular Weight: 372.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCc1nc2cc(NC(=O)c3ccccc3OCc3ccccc3)ccc2[nH]1
Standard InChI: InChI=1S/C22H20N4O2/c23-13-21-25-18-11-10-16(12-19(18)26-21)24-22(27)17-8-4-5-9-20(17)28-14-15-6-2-1-3-7-15/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
Standard InChI Key: UQFUGRDEFSIYQL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 372.43 | Molecular Weight (Monoisotopic): 372.1586 | AlogP: 3.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.51 | CX Basic pKa: 7.90 | CX LogP: 3.12 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.55 |
| 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(1):
