ID: ALA2138017
Chembl Id: CHEMBL2138017
PubChem CID: 53383152
Max Phase: Preclinical
Molecular Formula: C25H24FN3O3
Molecular Weight: 433.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCNC(=O)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
Standard InChI: InChI=1S/C25H24FN3O3/c1-2-3-8-15-27-24(30)23(17-10-4-5-11-18(17)26)29-20-13-7-6-12-19(20)28-22(25(29)31)21-14-9-16-32-21/h4-7,9-14,16,23H,2-3,8,15H2,1H3,(H,27,30)
Standard InChI Key: LJYHCNLGGYSLIW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 433.48 | Molecular Weight (Monoisotopic): 433.1802 | AlogP: 4.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.28 |
| 1. PubChem BioAssay data set, |
Source(1):
