ID: ALA3666058
Chembl Id: CHEMBL3666058
PubChem CID: 86766618
Max Phase: Preclinical
Molecular Formula: C25H21FN4O3
Molecular Weight: 444.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Cn2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)cn2)ccc1F
Standard InChI: InChI=1S/C25H21FN4O3/c1-16-10-18(4-7-22(16)26)14-30-15-21(13-29-30)20-8-9-27-23(11-20)24(31)28-12-17-2-5-19(6-3-17)25(32)33/h2-11,13,15H,12,14H2,1H3,(H,28,31)(H,32,33)
Standard InChI Key: ZLTDLBRBOOFDIE-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: 444.47 | Molecular Weight (Monoisotopic): 444.1598 | AlogP: 4.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.11 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.07 | CX Basic pKa: 1.90 | CX LogP: 4.05 | CX LogD: 0.93 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.76 |
| 1. (2014) Heteroaryl substituted indole compounds useful as MMP-13 inhibitors, |
Source(1):
