| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2362703
Max Phase: Preclinical
Molecular Formula: C22H22ClFN4
Molecular Weight: 396.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c(Cl)c1
Standard InChI: InChI=1S/C22H22ClFN4/c23-21-13-20(24)7-6-19(21)16-27-8-10-28(11-9-27)22-25-14-18(15-26-22)12-17-4-2-1-3-5-17/h1-7,13-15H,8-12,16H2
Standard InChI Key: XEDSSSZOTSUILN-UHFFFAOYSA-N
Associated Targets(Human)
Galanin receptor 3 273 Activities
COUP transcription factor 2 234 Activities
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Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 396.90 | Molecular Weight (Monoisotopic): 396.1517 | AlogP: 4.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.02 | CX LogP: 5.25 | CX LogD: 5.23 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):