| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5170556
Max Phase: Preclinical
Molecular Formula: C10H15N4O14P3
Molecular Weight: 508.17
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2cncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H15N4O14P3/c15-6-5(2-25-30(21,22)28-31(23,24)27-29(18,19)20)26-9(7(6)16)14-8-4(13-10(14)17)1-11-3-12-8/h1,3,5-7,9,15-16H,2H2,(H,13,17)(H,21,22)(H,23,24)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
Standard InChI Key: HFWMSMHRYHEPNX-JXOAFFINSA-N
Associated Targets(Human)
P2RX1 Tchem P2X purinoceptor 1 (328 Activities)
P2RX2 Tchem P2X purinoceptor 2 (190 Activities)
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P2RX3 Tclin P2X purinoceptor 3 (1991 Activities)
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P2RX2 Tchem P2X2/P2X3 heterotrimeric receptor (633 Activities)
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P2RX4 Tchem P2X purinoceptor 4 (516 Activities)
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P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 508.17 | Molecular Weight (Monoisotopic): 507.9798 | AlogP: -1.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 273.08 | Molecular Species: ACID | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.71 | CX Basic pKa: 1.34 | CX LogP: -3.31 | CX LogD: -10.30 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.19 | Np Likeness Score: 0.85 |
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):