| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA555860
Max Phase: Preclinical
Molecular Formula: C22H25Cl2N3O4
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(-n2ccnc2)c1.Cl.Cl
Standard InChI: InChI=1S/C22H23N3O4.2ClH/c1-5-28-21(26)18-14(3)24-15(4)19(22(27)29-6-2)20(18)16-8-7-9-17(12-16)25-11-10-23-13-25;;/h7-13H,5-6H2,1-4H3;2*1H
Standard InChI Key: QNJRLPREAAQJIG-UHFFFAOYSA-N
Associated Targets(non-human)
Thromboxane-A synthase 658 Activities
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: 393.44 | Molecular Weight (Monoisotopic): 393.1689 | AlogP: 3.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.06 | CX LogP: 3.15 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.14 |
References
| 1. Cozzi P, Carganico G, Fusar D, Grossoni M, Menichincheri M, Pinciroli V, Tonani R, Vaghi F, Salvati P.. (1993) Imidazol-1-yl and pyridin-3-yl derivatives of 4-phenyl-1,4-dihydropyridines combining Ca2+ antagonism and thromboxane A2 synthase inhibition., 36 (20): [PMID:8411014] [10.1021/jm00072a017] |
Source
Source(1):