| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3581768
Max Phase: Preclinical
Molecular Formula: C16H15NO
Molecular Weight: 237.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(COc2ccc(CC#N)cc2)cc1
Standard InChI: InChI=1S/C16H15NO/c1-13-2-4-15(5-3-13)12-18-16-8-6-14(7-9-16)10-11-17/h2-9H,10,12H2,1H3
Standard InChI Key: HNTNMUACVLPQQK-UHFFFAOYSA-N
Associated Targets(Human)
POU domain, class 5, transcription factor 1 69 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: 237.30 | Molecular Weight (Monoisotopic): 237.1154 | AlogP: 3.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.02 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -0.93 |
References
| 1. Cheng X, Dimou E, Alborzinia H, Wenke F, Göhring A, Reuter S, Mah N, Fuchs H, Andrade-Navarro MA, Adjaye J, Gul S, Harms C, Utikal J, Klipp E, Mrowka R, Wölfl S.. (2015) Identification of 2-[4-[(4-Methoxyphenyl)methoxy]-phenyl]acetonitrile and Derivatives as Potent Oct3/4 Inducers., 58 (12): [PMID:25898186] [10.1021/acs.jmedchem.5b00144] |
Source
Source(1):