| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4214995
Max Phase: Preclinical
Molecular Formula: C20H21F2N3O2
Molecular Weight: 373.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCNC(=O)N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
Standard InChI: InChI=1S/C20H21F2N3O2/c1-12-6-7-23-20(27)24(12)10-15(26)11-25-18-4-2-13(21)8-16(18)17-9-14(22)3-5-19(17)25/h2-5,8-9,12,15,26H,6-7,10-11H2,1H3,(H,23,27)
Standard InChI Key: XKYMMSSYCNFZDW-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: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.72 |
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):