| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3936099
Max Phase: Preclinical
Molecular Formula: C19H20N6O2
Molecular Weight: 364.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2cc(-c3cnc(Oc4ccccc4)nc3)[nH]n2)CC1
Standard InChI: InChI=1S/C19H20N6O2/c1-24-7-9-25(10-8-24)18(26)17-11-16(22-23-17)14-12-20-19(21-13-14)27-15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,22,23)
Standard InChI Key: DKDSOWYLEARIDC-UHFFFAOYSA-N
Associated Targets(Human)
Hematopoietic prostaglandin D synthase 658 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: 364.41 | Molecular Weight (Monoisotopic): 364.1648 | AlogP: 2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.47 | CX Basic pKa: 6.64 | CX LogP: 1.63 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -1.71 |
References
| 1. (2015) Multiheteroaryl compounds as inhibitors of H-PGDS and their use for treating prostaglandin D2 mediated diseases, |
Source
Source(1):