ID: ALA3666044
Chembl Id: CHEMBL3666044
PubChem CID: 45377282
Max Phase: Preclinical
Molecular Formula: C26H26N4O5
Molecular Weight: 474.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)OC)cc4)nn3C)ccc2[nH]1
Standard InChI: InChI=1S/C26H26N4O5/c1-4-35-26(33)22-13-19-12-18(9-10-20(19)28-22)23-14-21(29-30(23)2)25(32)27-15-17-7-5-16(6-8-17)11-24(31)34-3/h5-10,12-14,28H,4,11,15H2,1-3H3,(H,27,32)
Standard InChI Key: HEKKTBLJJPWUTF-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: 474.52 | Molecular Weight (Monoisotopic): 474.1903 | AlogP: 3.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 115.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.12 | CX Basic pKa: 0.16 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.25 |
| 1. (2014) Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, |
Source(1):
