| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5177316
Max Phase: Preclinical
Molecular Formula: C24H24N5O15P3
Molecular Weight: 715.40
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
Standard InChI: InChI=1S/C24H24N5O15P3/c25-20-17-21(27-12-26-20)29(13-28-17)22-19(42-24(31)15-9-5-2-6-10-15)18(41-23(30)14-7-3-1-4-8-14)16(40-22)11-39-46(35,36)44-47(37,38)43-45(32,33)34/h1-10,12-13,16,18-19,22H,11H2,(H,35,36)(H,37,38)(H2,25,26,27)(H2,32,33,34)/t16-,18-,19-,22-/m1/s1
Standard InChI Key: IKEQMDLYPNVQGH-WGQQHEPDSA-N
Associated Targets(Human)
P2RX1 Tchem P2X purinoceptor 1 (328 Activities)
P2RX2 Tchem P2X purinoceptor 2 (190 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
P2RX3 Tclin P2X purinoceptor 3 (1991 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
P2RX2 Tchem P2X2/P2X3 heterotrimeric receptor (633 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
P2RX4 Tchem P2X purinoceptor 4 (516 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
P2RX7 Tchem P2X purinoceptor 7 (5534 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: 715.40 | Molecular Weight (Monoisotopic): 715.0482 | AlogP: 2.10 | #Rotatable Bonds: 12 |
| Polar Surface Area: 291.27 | Molecular Species: ACID | HBA: 16 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.92 | CX LogP: -0.37 | CX LogD: -5.48 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.10 | Np Likeness Score: 0.83 |
References
| 1. Isaak A, Dobelmann C, Füsser FT, Erlitz KS, Koch O, Junker A.. (2022) Unveiling the Structure-Activity Relationships at the Orthosteric Binding Site of P2X Ion Channels: The Route to Selectivity., 65 (16.0): [PMID:35930402] [10.1021/acs.jmedchem.2c00812] |
Source
Source(1):