| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204735
Max Phase: Preclinical
Molecular Formula: C24H29N7O4
Molecular Weight: 479.54
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(OCCCCCCC(=O)NO)c2)o1
Standard InChI: InChI=1S/C24H29N7O4/c1-15-7-10-19(35-15)22-17-13-27-31(23(17)29-24(26)28-22)14-16-8-9-18(25)20(12-16)34-11-5-3-2-4-6-21(32)30-33/h7-10,12-13,33H,2-6,11,14,25H2,1H3,(H,30,32)(H2,26,28,29)
Standard InChI Key: AURVZVCNNNFNKZ-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Histone deacetylase 1 10854 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
MC-38 857 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CT26 928 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 479.54 | Molecular Weight (Monoisotopic): 479.2281 | AlogP: 3.44 | #Rotatable Bonds: 11 |
| Polar Surface Area: 167.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 4.39 | CX LogP: 2.27 | CX LogD: 2.26 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.11 | Np Likeness Score: -1.13 |
References
| 1. Zhang J, Luo Z, Duan W, Yang K, Ling L, Yan W, Liu R, Wüthrich K, Jiang H, Xie C, Cheng J.. (2022) Dual-acting antitumor agents targeting the A2A adenosine receptor and histone deacetylases: Design and synthesis of 4-(furan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine derivatives., 236 [PMID:35390714] [10.1016/j.ejmech.2022.114326] |
Source
Source(1):