ID: ALA3666053
Chembl Id: CHEMBL3666053
PubChem CID: 86766615
Max Phase: Preclinical
Molecular Formula: C21H20N6O3
Molecular Weight: 404.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cc2nc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)ccc2[nH]1
Standard InChI: InChI=1S/C21H20N6O3/c1-3-30-21(29)17-10-16-14(25-17)4-5-15(26-16)18-12(2)24-19(27-18)20(28)23-11-13-6-8-22-9-7-13/h4-10,25H,3,11H2,1-2H3,(H,23,28)(H,24,27)
Standard InChI Key: AXQBUJCWTZIXPL-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: 404.43 | Molecular Weight (Monoisotopic): 404.1597 | AlogP: 2.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.08 | CX Basic pKa: 5.02 | CX LogP: 1.98 | CX LogD: 1.97 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.19 |
| 1. (2014) Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, |
Source(1):
