ID: ALA3666051
Chembl Id: CHEMBL3666051
PubChem CID: 45377425
Max Phase: Preclinical
Molecular Formula: C23H20N4O3
Molecular Weight: 400.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccncc4)c3)ccc2[nH]1
Standard InChI: InChI=1S/C23H20N4O3/c1-2-30-23(29)21-13-18-11-16(3-4-19(18)27-21)17-7-10-25-20(12-17)22(28)26-14-15-5-8-24-9-6-15/h3-13,27H,2,14H2,1H3,(H,26,28)
Standard InChI Key: JKJVYCFDDYXLFV-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: 400.44 | Molecular Weight (Monoisotopic): 400.1535 | AlogP: 3.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.16 | CX Basic pKa: 5.02 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.11 |
| 1. (2014) Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, |
Source(1):
