ID: ALA3287000
Chembl Id: CHEMBL3287000
PubChem CID: 90680746
Max Phase: Preclinical
Molecular Formula: C18H12F4N2O
Molecular Weight: 348.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NCCn2c1cc1cc(F)cc(-c3ccc(C(F)(F)F)cc3)c12
Standard InChI: InChI=1S/C18H12F4N2O/c19-13-7-11-8-15-17(25)23-5-6-24(15)16(11)14(9-13)10-1-3-12(4-2-10)18(20,21)22/h1-4,7-9H,5-6H2,(H,23,25)
Standard InChI Key: RBIYKEZFYDIGFC-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: 348.30 | Molecular Weight (Monoisotopic): 348.0886 | AlogP: 4.21 | #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: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.74 |
| 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):
