| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3907283
Max Phase: Preclinical
Molecular Formula: C20H16N4
Molecular Weight: 312.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(Cc2ncc(-c3cnc(-c4ccccc4)nc3)[nH]2)cc1
Standard InChI: InChI=1S/C20H16N4/c1-3-7-15(8-4-1)11-19-21-14-18(24-19)17-12-22-20(23-13-17)16-9-5-2-6-10-16/h1-10,12-14H,11H2,(H,21,24)
Standard InChI Key: RRMCFWMTJTZQFB-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: 312.38 | Molecular Weight (Monoisotopic): 312.1375 | AlogP: 4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.79 | CX Basic pKa: 6.35 | CX LogP: 3.79 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.85 |
References
| 1. (2015) Multiheteroaryl compounds as inhibitors of H-PGDS and their use for treating prostaglandin D2 mediated diseases, |
Source
Source(1):