| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2115108
Max Phase: Preclinical
Molecular Formula: C20H18N2O3
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](c2cccc(OCc3ccc4ccccc4n3)c2)OC1=O
Standard InChI: InChI=1S/C20H18N2O3/c1-22-12-19(25-20(22)23)15-6-4-7-17(11-15)24-13-16-10-9-14-5-2-3-8-18(14)21-16/h2-11,19H,12-13H2,1H3/t19-/m0/s1
Standard InChI Key: CJBINGOMISUGEU-IBGZPJMESA-N
Associated Targets(Human)
Cysteinyl leukotriene receptor 1147 Activities
Arachidonate 5-lipoxygenase 6568 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclooxygenase 1258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Cavia porcellus 23802 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: 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: 334.38 | Molecular Weight (Monoisotopic): 334.1317 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.59 |
References
| 1. Musser JH, Kubrak DM, Bender RH, Kreft AF, Nielsen ST, Lefer AM, Chang J, Lewis AJ, Hand JM.. (1987) Phenylephrine derivatives as leukotriene D4 antagonists., 30 (11): [PMID:3669017] [10.1021/jm00394a026] |
Source
Source(1):