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ID: ALA4470517
Max Phase: Preclinical
Molecular Formula: C15H14ClFN6
Molecular Weight: 332.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2c(F)cccc2Cl)c(CNc2nnn[nH]2)c1
Standard InChI: InChI=1S/C15H14ClFN6/c1-9-5-6-13(19-14-11(16)3-2-4-12(14)17)10(7-9)8-18-15-20-22-23-21-15/h2-7,19H,8H2,1H3,(H2,18,20,21,22,23)
Standard InChI Key: MMAPSODFYGLEJI-UHFFFAOYSA-N
Associated Targets(Human)
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 332.77 | Molecular Weight (Monoisotopic): 332.0953 | AlogP: 3.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.52 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.41 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -2.30 |
References
| 1. Rodríguez-Soacha DA, Scheiner M, Decker M.. (2019) Multi-target-directed-ligands acting as enzyme inhibitors and receptor ligands., 180 [PMID:31401465] [10.1016/j.ejmech.2019.07.040] |
Source
Source(1):