ID: ALA3560495
Chembl Id: CHEMBL3560495
PubChem CID: 136141471
Max Phase: Preclinical
Molecular Formula: C29H24F7N3O2
Molecular Weight: 579.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccccc2C(F)(F)F)=NC1c1cccc(F)c1
Standard InChI: InChI=1S/C29H24F7N3O2/c1-17-24(26(40)41-2)25(19-9-6-11-22(30)14-19)38-27(37-15-20-8-3-4-12-23(20)29(34,35)36)39(17)16-18-7-5-10-21(13-18)28(31,32)33/h3-14,25H,15-16H2,1-2H3,(H,37,38)
Standard InChI Key: YCCMIUMLDZCTHA-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: 579.52 | Molecular Weight (Monoisotopic): 579.1757 | AlogP: 7.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.93 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.78 | CX LogP: 6.95 | CX LogD: 4.86 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -1.28 |
| 1. PubChem BioAssay data set, |
Source(1):
