| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3910963
Max Phase: Preclinical
Molecular Formula: C16H14N4O3
Molecular Weight: 310.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(-c2cnc(Oc3ccccc3)nc2)[nH]n1
Standard InChI: InChI=1S/C16H14N4O3/c1-2-22-15(21)14-8-13(19-20-14)11-9-17-16(18-10-11)23-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,19,20)
Standard InChI Key: VWFNURQAWMOAPU-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: 310.31 | Molecular Weight (Monoisotopic): 310.1066 | AlogP: 2.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.98 | CX Basic pKa: 0.36 | CX LogP: 2.65 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.47 |
References
| 1. (2015) Multiheteroaryl compounds as inhibitors of H-PGDS and their use for treating prostaglandin D2 mediated diseases, |
Source
Source(1):