ID: ALA3286992
Chembl Id: CHEMBL3286992
PubChem CID: 73334817
Max Phase: Preclinical
Molecular Formula: C18H15FN2O
Molecular Weight: 294.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NCCCn2c1cc1cc(F)cc(-c3ccccc3)c12
Standard InChI: InChI=1S/C18H15FN2O/c19-14-9-13-10-16-18(22)20-7-4-8-21(16)17(13)15(11-14)12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,20,22)
Standard InChI Key: QZXIFOIZDPARGI-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: 294.33 | Molecular Weight (Monoisotopic): 294.1168 | AlogP: 3.58 | #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: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.44 |
| 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):
