| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170304
Max Phase: Preclinical
Molecular Formula: C17H22N5O13P3
Molecular Weight: 597.31
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C17H22N5O13P3/c23-13-11(7-32-37(28,29)35-38(30,31)34-36(25,26)27)33-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,30,31)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
Standard InChI Key: NUUDCFZWGUJXPV-LSCFUAHRSA-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: 597.31 | Molecular Weight (Monoisotopic): 597.0427 | AlogP: 0.40 | #Rotatable Bonds: 11 |
| Polar Surface Area: 265.14 | Molecular Species: ACID | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.70 | CX LogP: -3.30 | CX LogD: -8.44 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.15 | Np Likeness Score: 0.75 |
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):