| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4206769
Max Phase: Preclinical
Molecular Formula: C21H23F2N3O2
Molecular Weight: 387.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
Standard InChI: InChI=1S/C21H23F2N3O2/c1-2-24-8-3-9-25(21(24)28)12-16(27)13-26-19-6-4-14(22)10-17(19)18-11-15(23)5-7-20(18)26/h4-7,10-11,16,27H,2-3,8-9,12-13H2,1H3
Standard InChI Key: GFLCRXKWOHZFJM-UHFFFAOYSA-N
Associated Targets(Human)
PER2 Tchem CRY2/PER2 (55 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 387.43 | Molecular Weight (Monoisotopic): 387.1758 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -0.95 |
References
| 1. Humphries PS, Bersot R, Kincaid J, Mabery E, McCluskie K, Park T, Renner T, Riegler E, Steinfeld T, Turtle ED, Wei ZL, Willis E.. (2018) Carbazole-containing amides and ureas: Discovery of cryptochrome modulators as antihyperglycemic agents., 28 (3): [PMID:29292223] [10.1016/j.bmcl.2017.12.051] |
Source
Source(1):