ID: ALA3287001
Chembl Id: CHEMBL3287001
PubChem CID: 73334924
Max Phase: Preclinical
Molecular Formula: C18H14F2N2O2
Molecular Weight: 328.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2c(F)c(F)cc3cc4n(c23)CCNC4=O)cc1
Standard InChI: InChI=1S/C18H14F2N2O2/c1-24-12-4-2-10(3-5-12)15-16(20)13(19)8-11-9-14-18(23)21-6-7-22(14)17(11)15/h2-5,8-9H,6-7H2,1H3,(H,21,23)
Standard InChI Key: DMJGDVFSDFBRGO-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: 328.32 | Molecular Weight (Monoisotopic): 328.1023 | AlogP: 3.34 | #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: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.40 |
| 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):
