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ID: ALA4745099
Max Phase: Preclinical
Molecular Formula: C19H21ClF2N4O2
Molecular Weight: 410.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ncccn2)CC1
Standard InChI: InChI=1S/C19H21ClF2N4O2/c20-15-12-14(2-3-16(15)21)17(27)26-9-4-19(22,5-10-26)13-23-8-11-28-18-24-6-1-7-25-18/h1-3,6-7,12,23H,4-5,8-11,13H2
Standard InChI Key: PBTAWANUDJJHDQ-UHFFFAOYSA-N
Associated Targets(Human)
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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Associated Targets(non-human)
Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 410.85 | Molecular Weight (Monoisotopic): 410.1321 | AlogP: 2.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.99 | CX LogP: 2.19 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.58 |
References
| 1. Sniecikowska J,Gluch-Lutwin M,Bucki A,Więckowska A,Siwek A,Jastrzebska-Wiesek M,Partyka A,Wilczyńska D,Pytka K,Pociecha K,Cios A,Wyska E,Wesołowska A,Pawłowski M,Varney MA,Newman-Tancredi A,Kolaczkowski M. (2019) Novel Aryloxyethyl Derivatives of 1-(1-Benzoylpiperidin-4-yl)methanamine as the Extracellular Regulated Kinases 1/2 (ERK1/2) Phosphorylation-Preferring Serotonin 5-HT Receptor-Biased Agonists with Robust Antidepressant-like Activity., 62 (5.0): [PMID:30721053] [10.1021/acs.jmedchem.9b00062] |
Source
Source(1):