| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753259
Max Phase: Preclinical
Molecular Formula: C25H22BrN3O
Molecular Weight: 460.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)N(C)CCc1ccccn1
Standard InChI: InChI=1S/C25H22BrN3O/c1-17-23(25(30)29(2)15-13-20-10-6-7-14-27-20)21-16-19(26)11-12-22(21)28-24(17)18-8-4-3-5-9-18/h3-12,14,16H,13,15H2,1-2H3
Standard InChI Key: GVGBJLZVBCJYJY-UHFFFAOYSA-N
Associated Targets(Human)
Prostanoid FP receptor 687 Activities
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: 460.38 | Molecular Weight (Monoisotopic): 459.0946 | AlogP: 5.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.55 | CX LogP: 5.57 | CX LogD: 5.57 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.39 |
References
| 1. Beck H,Thaler T,Meibom D,Meininghaus M,Jörißen H,Dietz L,Terjung C,Bairlein M,von Bühler CJ,Anlauf S,Fürstner C,Stellfeld T,Schneider D,Gericke KM,Buyck T,Lovis K,Münster U,Anlahr J,Kersten E,Levilain G,Marossek V,Kast R. (2020) Potent and Selective Human Prostaglandin F (FP) Receptor Antagonist (BAY-6672) for the Treatment of Idiopathic Pulmonary Fibrosis (IPF)., 63 (20.0): [PMID:32969660] [10.1021/acs.jmedchem.0c00834] |
Source
Source(1):