ID: ALA3186243
Chembl Id: CHEMBL3186243
PubChem CID: 136141346
Max Phase: Preclinical
Molecular Formula: C29H27F4N3O3
Molecular Weight: 541.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccc(OC)cc2)=NC1c1ccc(F)cc1
Standard InChI: InChI=1S/C29H27F4N3O3/c1-18-25(27(37)39-3)26(21-9-11-23(30)12-10-21)35-28(34-16-19-7-13-24(38-2)14-8-19)36(18)17-20-5-4-6-22(15-20)29(31,32)33/h4-15,26H,16-17H2,1-3H3,(H,34,35)
Standard InChI Key: LLQVXLJTBVDOQF-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: 541.55 | Molecular Weight (Monoisotopic): 541.1989 | AlogP: 6.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.16 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.88 | CX LogP: 5.92 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -1.17 |
| 1. PubChem BioAssay data set, |
Source(1):
