| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3951958
Max Phase: Preclinical
Molecular Formula: C18H13N5
Molecular Weight: 299.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2ncc(-c3nnc(-c4ccccc4)[nH]3)cn2)cc1
Standard InChI: InChI=1S/C18H13N5/c1-3-7-13(8-4-1)16-19-11-15(12-20-16)18-21-17(22-23-18)14-9-5-2-6-10-14/h1-12H,(H,21,22,23)
Standard InChI Key: HZYGELDEBKBHSH-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: 299.34 | Molecular Weight (Monoisotopic): 299.1171 | AlogP: 3.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.98 | CX Basic pKa: 2.13 | CX LogP: 3.26 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.79 |
References
| 1. (2015) Multiheteroaryl compounds as inhibitors of H-PGDS and their use for treating prostaglandin D2 mediated diseases, |
Source
Source(1):