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ID: ALA5081520
Max Phase: Preclinical
Molecular Formula: C21H15BrN4OS
Molecular Weight: 451.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Br)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
Standard InChI: InChI=1S/C21H15BrN4OS/c1-13-9-16(11-17(22)10-13)18-19(14-4-7-23-8-5-14)28-21(25-18)26-20(27)15-3-2-6-24-12-15/h2-12H,1H3,(H,25,26,27)
Standard InChI Key: BYCAMNPIFUUMNF-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 451.35 | Molecular Weight (Monoisotopic): 450.0150 | AlogP: 5.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.98 | CX Basic pKa: 4.02 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.71 |
References
| 1. Suresh RR, Gao ZG, Salmaso V, Chen E, Campbell RG, Poe RB, Liston TE, Jacobson KA.. (2022) Selective A3 Adenosine Receptor Antagonist Radioligand for Human and Rodent Species., 13 (4.0): [PMID:35450351] [10.1021/acsmedchemlett.1c00685] |
