ID: ALA3286996
Chembl Id: CHEMBL3286996
PubChem CID: 90036059
Max Phase: Preclinical
Molecular Formula: C17H12F2N2O
Molecular Weight: 298.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NCCn2c1cc1cc(F)cc(-c3ccc(F)cc3)c12
Standard InChI: InChI=1S/C17H12F2N2O/c18-12-3-1-10(2-4-12)14-9-13(19)7-11-8-15-17(22)20-5-6-21(15)16(11)14/h1-4,7-9H,5-6H2,(H,20,22)
Standard InChI Key: OUNFIHUIBCLDBP-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: 298.29 | Molecular Weight (Monoisotopic): 298.0918 | AlogP: 3.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.61 |
| 1. Blass B.. (2014) Piperazion[1,2-A]indol-1-ones and [1,4]Diazepino[1,2-A]indol-1-ones., 5 (6): [PMID:24944731] [10.1021/ml500148y] |
Source(1):
