| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3978802
Max Phase: Preclinical
Molecular Formula: C20H15N5
Molecular Weight: 325.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=C/c1ncc(-c2cnc(-c3ccccc3)nc2)[nH]1)\c1cccnc1
Standard InChI: InChI=1S/C20H15N5/c1-2-6-16(7-3-1)20-23-12-17(13-24-20)18-14-22-19(25-18)9-8-15-5-4-10-21-11-15/h1-14H,(H,22,25)/b9-8+
Standard InChI Key: IKWADTAKTQOQDM-CMDGGOBGSA-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: 325.38 | Molecular Weight (Monoisotopic): 325.1327 | AlogP: 4.10 | #Rotatable Bonds: 4 |
| 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: 11.18 | CX Basic pKa: 5.84 | CX LogP: 3.35 | CX LogD: 3.34 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.89 |
References
| 1. (2015) Multiheteroaryl compounds as inhibitors of H-PGDS and their use for treating prostaglandin D2 mediated diseases, |
Source
Source(1):