ID: ALA3666054
Chembl Id: CHEMBL3666054
PubChem CID: 136341023
Max Phase: Preclinical
Molecular Formula: C21H22N6O3
Molecular Weight: 406.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1noc(-c2cc3cc(-c4nc(C(=O)NC5CCOCC5)[nH]c4C)ccc3[nH]2)n1
Standard InChI: InChI=1S/C21H22N6O3/c1-11-18(26-19(22-11)20(28)24-15-5-7-29-8-6-15)13-3-4-16-14(9-13)10-17(25-16)21-23-12(2)27-30-21/h3-4,9-10,15,25H,5-8H2,1-2H3,(H,22,26)(H,24,28)
Standard InChI Key: OLVFVQFXLGGUJP-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: 406.45 | Molecular Weight (Monoisotopic): 406.1753 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.41 | CX Basic pKa: 2.79 | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.29 |
| 1. (2014) Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, |
Source(1):
