| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761399
Max Phase: Preclinical
Molecular Formula: C21H19ClN6O2
Molecular Weight: 422.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C21H19ClN6O2/c1-2-5-17-23-19(22)18(21(29)30)28(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20-24-26-27-25-20/h3-4,6-11H,2,5,12H2,1H3,(H,29,30)(H,24,25,26,27)
Standard InChI Key: FWAXAMHMBJMAOD-UHFFFAOYSA-N
Associated Targets(Human)
Thromboxane A2 receptor 5717 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: 422.88 | Molecular Weight (Monoisotopic): 422.1258 | AlogP: 4.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.58 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 2.02 | CX LogP: 4.61 | CX LogD: 0.24 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.15 |
References
| 1. Foster H,Wilson C,Philippou H,Foster R. (2020) Progress toward a Glycoprotein VI Modulator for the Treatment of Thrombosis., 63 (21): [PMID:32463237] [10.1021/acs.jmedchem.0c00262] |
Source
Source(1):