ID: ALA3559960
Chembl Id: CHEMBL3559960
PubChem CID: 136141249
Max Phase: Preclinical
Molecular Formula: C22H21F4N3O2
Molecular Weight: 435.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)N(C)C(NCc2ccccc2C(F)(F)F)=NC1c1cccc(F)c1
Standard InChI: InChI=1S/C22H21F4N3O2/c1-13-18(20(30)31-3)19(14-8-6-9-16(23)11-14)28-21(29(13)2)27-12-15-7-4-5-10-17(15)22(24,25)26/h4-11,19H,12H2,1-3H3,(H,27,28)
Standard InChI Key: YVTFACVSMPLGEM-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: 435.42 | Molecular Weight (Monoisotopic): 435.1570 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.93 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.11 | CX LogP: 4.35 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -1.16 |
| 1. PubChem BioAssay data set, |
Source(1):
