ID: ALA3561756
Chembl Id: CHEMBL3561756
PubChem CID: 73330396
Max Phase: Preclinical
Molecular Formula: C21H22BrFN2O
Molecular Weight: 417.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)ccc1F
Standard InChI: InChI=1S/C21H22BrFN2O/c1-16-14-18(4-8-20(16)23)15-24-10-12-25(13-11-24)21(26)9-5-17-2-6-19(22)7-3-17/h2-9,14H,10-13,15H2,1H3/b9-5+
Standard InChI Key: AVQGKZROIATJSS-WEVVVXLNSA-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: 417.32 | Molecular Weight (Monoisotopic): 416.0900 | AlogP: 4.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.43 | CX LogP: 4.77 | CX LogD: 4.73 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.40 |
| 1. PubChem BioAssay data set, |
Source(1):
