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ID: ALA5171777
Max Phase: Preclinical
Molecular Formula: C20H16ClN5O2S
Molecular Weight: 425.90
Associated Items:
Representations
Canonical SMILES: COc1cc(CCNC2=NC(C#Cc3ccc(Cl)s3)=NC3=NC=NC32)ccc1O
Standard InChI: InChI=1S/C20H16ClN5O2S/c1-28-15-10-12(2-5-14(15)27)8-9-22-19-18-20(24-11-23-18)26-17(25-19)7-4-13-3-6-16(21)29-13/h2-3,5-6,10-11,18,27H,8-9H2,1H3,(H,22,23,24,25,26)
Standard InChI Key: MPFMHAAXLGXWPP-UHFFFAOYSA-N
Associated Targets(Human)
ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)
ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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Molecule Features
| 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 |
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: 425.90 | Molecular Weight (Monoisotopic): 425.0713 | AlogP: 2.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: 3.80 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -0.11 |
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
Source(1):