ID: ALA3286995
Chembl Id: CHEMBL3286995
PubChem CID: 73335515
Max Phase: Preclinical
Molecular Formula: C17H14FN3O
Molecular Weight: 295.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NCCCn2c1cc1cc(F)cc(-c3ccncc3)c12
Standard InChI: InChI=1S/C17H14FN3O/c18-13-8-12-9-15-17(22)20-4-1-7-21(15)16(12)14(10-13)11-2-5-19-6-3-11/h2-3,5-6,8-10H,1,4,7H2,(H,20,22)
Standard InChI Key: WGMVDBWTEDWTQD-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: 295.32 | Molecular Weight (Monoisotopic): 295.1121 | AlogP: 2.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.62 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.57 |
| 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):
