| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4206298
Max Phase: Preclinical
Molecular Formula: C20H21F2N3O2
Molecular Weight: 373.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
Standard InChI: InChI=1S/C20H21F2N3O2/c1-2-23-7-8-24(20(23)27)11-15(26)12-25-18-5-3-13(21)9-16(18)17-10-14(22)4-6-19(17)25/h3-6,9-10,15,26H,2,7-8,11-12H2,1H3
Standard InChI Key: IZIOWQPDFIGDNG-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: 373.40 | Molecular Weight (Monoisotopic): 373.1602 | AlogP: 3.19 | #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: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | 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):