| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1921988
Max Phase: Preclinical
Molecular Formula: C22H23F2N5O
Molecular Weight: 411.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)Oc1ccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1
Standard InChI: InChI=1S/C22H23F2N5O/c23-21(24)30-18-11-9-17(10-12-18)26-20-15-19(25-16-7-3-1-4-8-16)27-22(28-20)29-13-5-2-6-14-29/h1,3-4,7-12,15,21H,2,5-6,13-14H2,(H2,25,26,27,28)
Standard InChI Key: KKYLHZLMVCIIRM-UHFFFAOYSA-N
Associated Targets(Human)
Galanin receptor 2 360 Activities
Galanin receptor 1 253 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 411.46 | Molecular Weight (Monoisotopic): 411.1871 | AlogP: 5.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.14 | CX LogP: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.46 |
References
| 1. Sagi VN, Liu T, Lu X, Bartfai T, Roberts E.. (2011) Synthesis and biological evaluation of novel pyrimidine derivatives as sub-micromolar affinity ligands of GalR2., 21 (23): [PMID:22018787] [10.1016/j.bmcl.2011.09.033] |
Source
Source(1):