| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268479
Max Phase: Preclinical
Molecular Formula: C17H18ClN3O2
Molecular Weight: 331.80
Associated Items:
Representations
Canonical SMILES: C[C@]1(O)C[C@@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)C1
Standard InChI: InChI=1S/C17H18ClN3O2/c1-17(23)6-12(7-17)20-16(22)11-4-10-5-13(18)14(9-2-3-9)21-15(10)19-8-11/h4-5,8-9,12,23H,2-3,6-7H2,1H3,(H,20,22)/t12-,17+
Standard InChI Key: JNZVLOBJGQIONX-LAUQKZGBSA-N
Associated Targets(Human)
Hematopoietic prostaglandin D synthase 658 Activities
Serum albumin 2651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: | 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: 331.80 | Molecular Weight (Monoisotopic): 331.1088 | AlogP: 2.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.91 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.55 |
References
| 1. Cadilla R, Deaton DN, Do Y, Elkins PA, Ennulat D, Guss JH, Holt J, Jeune MR, King AG, Klapwijk JC, Kramer HF, Kramer NJ, Laffan SB, Masuria PI, McDougal AV, Mortenson PN, Musetti C, Peckham GE, Pietrak BL, Poole C, Price DJ, Rendina AR, Sati G, Saxty G, Shearer BG, Shewchuk LM, Sneddon HF, Stewart EL, Stuart JD, Thomas DN, Thomson SA, Ward P, Wilson JW, Xu T, Youngman MA.. (2020) The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure., 28 (23): [PMID:33059303] [10.1016/j.bmc.2020.115791] |
Source
Source(1):