| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4859922
Max Phase: Preclinical
Molecular Formula: C22H24FN3O3
Molecular Weight: 397.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(O)[C@@H]1CC[C@@H](NC(=O)c2ccc3nc(-c4ccccc4F)cn3c2)CO1
Standard InChI: InChI=1S/C22H24FN3O3/c1-22(2,28)19-9-8-15(13-29-19)24-21(27)14-7-10-20-25-18(12-26(20)11-14)16-5-3-4-6-17(16)23/h3-7,10-12,15,19,28H,8-9,13H2,1-2H3,(H,24,27)/t15-,19+/m1/s1
Standard InChI Key: UHTJVMDEKRCYRP-BEFAXECRSA-N
Associated Targets(Human)
Hematopoietic prostaglandin D synthase 658 Activities
Associated Targets(non-human)
Hematopoietic prostaglandin D synthase 77 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 397.45 | Molecular Weight (Monoisotopic): 397.1802 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.87 | CX LogP: 2.50 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.84 |
References
| 1. Schulte CA, Deaton DN, Diaz E, Do Y, Gampe RT, Guss JH, Hancock AP, Hobbs H, Hodgson ST, Holt J, Jeune MR, Kahler KM, Kramer HF, Le J, Mortenson PN, Musetti C, Nolte RT, Orband-Miller LA, Peckham GE, Petrov KG, Pietrak BL, Poole C, Price DJ, Saxty G, Shillings A, Smalley TL, Somers DO, Stewart EL, Stuart JD, Thomson SA.. (2021) A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors., 47 [PMID:33991628] [10.1016/j.bmcl.2021.128113] |
Source
Source(1):