| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3979391
Max Phase: Preclinical
Molecular Formula: C18H13N5O
Molecular Weight: 315.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(Oc2ncc(-c3cnc(-c4cccnc4)[nH]3)cn2)cc1
Standard InChI: InChI=1S/C18H13N5O/c1-2-6-15(7-3-1)24-18-21-10-14(11-22-18)16-12-20-17(23-16)13-5-4-8-19-9-13/h1-12H,(H,20,23)
Standard InChI Key: LHRPPQQRJSIEQE-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: 315.34 | Molecular Weight (Monoisotopic): 315.1120 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.79 | CX Basic pKa: 5.42 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.11 |
References
| 1. (2015) Multiheteroaryl compounds as inhibitors of H-PGDS and their use for treating prostaglandin D2 mediated diseases, |
Source
Source(1):