ID: ALA5200306

Max Phase: Preclinical

Molecular Formula: C19H14ClN5S

Molecular Weight: 379.88

Associated Items:

Representations

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

Associated Targets(Human)

ATP-binding cassette sub-family G member 2 4927 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Adenosine A3 receptor 15931 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 379.88Molecular Weight (Monoisotopic): 379.0658AlogP: 3.20#Rotatable Bonds: 3
Polar Surface Area: 61.47Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 3.80CX LogP: 3.33CX LogD: 3.33
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.82Np Likeness Score: -0.52

References

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]

Source