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ID: ALA5200306
Max Phase: Preclinical
Molecular Formula: C19H14ClN5S
Molecular Weight: 379.88
Associated Items:
ID: ALA5200306
Max Phase: Preclinical
Molecular Formula: C19H14ClN5S
Molecular Weight: 379.88
Associated Items:
Canonical SMILES: Clc1ccc(C#CC2=NC3=NC=NC3C(NCCc3ccccc3)=N2)s1
Standard InChI: InChI=1S/C19H14ClN5S/c20-15-8-6-14(26-15)7-9-16-24-18(17-19(25-16)23-12-22-17)21-11-10-13-4-2-1-3-5-13/h1-6,8,12,17H,10-11H2,(H,21,22,23,24,25)
Standard InChI Key: ZSRLRLLPWILXLA-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 379.88 | Molecular Weight (Monoisotopic): 379.0658 | AlogP: 3.20 | #Rotatable Bonds: 3 |
Polar Surface Area: 61.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.80 | CX LogP: 3.33 | CX LogD: 3.33 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -0.52 |
1. Abel B, Murakami M, Tosh DK, Yu J, Lusvarghi S, Campbell RG, Gao ZG, Jacobson KA, Ambudkar SV.. (2022) Interaction of A3 adenosine receptor ligands with the human multidrug transporter ABCG2., 231 [PMID:35152062] [10.1016/j.ejmech.2022.114103] |
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