ID: ALA3287003
Chembl Id: CHEMBL3287003
PubChem CID: 90680747
Max Phase: Preclinical
Molecular Formula: C19H17FN2O2
Molecular Weight: 324.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(F)cc3c(C)c4n(c23)CCNC4=O)cc1
Standard InChI: InChI=1S/C19H17FN2O2/c1-11-15-9-13(20)10-16(12-3-5-14(24-2)6-4-12)18(15)22-8-7-21-19(23)17(11)22/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)
Standard InChI Key: CTWVBVPDRHCUSJ-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: 324.36 | Molecular Weight (Monoisotopic): 324.1274 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.55 |
| 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):
