| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3952523
Max Phase: Preclinical
Molecular Formula: C18H12N4S
Molecular Weight: 316.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2ncc(-c3csc(-c4cccnc4)n3)cn2)cc1
Standard InChI: InChI=1S/C18H12N4S/c1-2-5-13(6-3-1)17-20-10-15(11-21-17)16-12-23-18(22-16)14-7-4-8-19-9-14/h1-12H
Standard InChI Key: JHVOISNYBCMFRS-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: 316.39 | Molecular Weight (Monoisotopic): 316.0783 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: -1.74 |
References
| 1. (2015) Multiheteroaryl compounds as inhibitors of H-PGDS and their use for treating prostaglandin D2 mediated diseases, |
Source
Source(1):