| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211850
Max Phase: Preclinical
Molecular Formula: C25H23F2N3O2
Molecular Weight: 435.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCN1c1ccccc1
Standard InChI: InChI=1S/C25H23F2N3O2/c26-17-7-9-23-21(13-17)22-14-18(27)8-10-24(22)30(23)16-20(31)15-28-11-4-12-29(25(28)32)19-5-2-1-3-6-19/h1-3,5-10,13-14,20,31H,4,11-12,15-16H2
Standard InChI Key: IYUQSSYQYQNVCK-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: 435.47 | Molecular Weight (Monoisotopic): 435.1758 | AlogP: 4.77 | #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: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -1.19 |
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):