ID: ALA3560784
Chembl Id: CHEMBL3560784
PubChem CID: 136141362
Max Phase: Preclinical
Molecular Formula: C29H25F6N3O2
Molecular Weight: 561.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(C(F)(F)F)cc2)=NC1c1ccccc1
Standard InChI: InChI=1S/C29H25F6N3O2/c1-18-24(26(39)40-2)25(20-8-4-3-5-9-20)37-27(36-16-19-12-14-22(15-13-19)28(30,31)32)38(18)17-21-10-6-7-11-23(21)29(33,34)35/h3-15,25H,16-17H2,1-2H3,(H,36,37)
Standard InChI Key: ZDVSZYMXLJPQMR-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: 561.53 | Molecular Weight (Monoisotopic): 561.1851 | AlogP: 6.87 | #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: 9.88 | CX LogP: 6.81 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -0.96 |
| 1. PubChem BioAssay data set, |
Source(1):
