| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204782
Max Phase: Preclinical
Molecular Formula: C27H30ClN5O4S
Molecular Weight: 556.09
Associated Items:
Representations
Canonical SMILES: CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(C(=O)OCCC3CCCCC3)C[C@H]12
Standard InChI: InChI=1S/C27H30ClN5O4S/c1-29-24-20-25(32-19(31-24)10-8-16-7-9-18(28)38-16)33(14-30-20)21-17-13-27(17,23(35)22(21)34)26(36)37-12-11-15-5-3-2-4-6-15/h7,9,14-15,17,21-23,34-35H,2-6,11-13H2,1H3,(H,29,31,32)/t17-,21-,22+,23+,27-/m1/s1
Standard InChI Key: BYQRLRSPSRAABY-DXTWCIHJSA-N
Associated Targets(Human)
ATP-binding cassette sub-family G member 2 4927 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 556.09 | Molecular Weight (Monoisotopic): 555.1707 | AlogP: 3.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.39 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 3.41 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: 0.20 |
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):