| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211699
Max Phase: Preclinical
Molecular Formula: C20H21F2N3O3
Molecular Weight: 389.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1CNC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
Standard InChI: InChI=1S/C20H21F2N3O3/c1-28-15-8-23-20(27)24(11-15)9-14(26)10-25-18-4-2-12(21)6-16(18)17-7-13(22)3-5-19(17)25/h2-7,14-15,26H,8-11H2,1H3,(H,23,27)
Standard InChI Key: KNJPHYCUACQSBX-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: 389.40 | Molecular Weight (Monoisotopic): 389.1551 | AlogP: 2.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.78 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -0.64 |
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):