| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA331238
Max Phase: Preclinical
Molecular Formula: C14H16ClN3O12P2S
Molecular Weight: 547.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
Standard InChI: InChI=1S/C14H16ClN3O12P2S/c1-7-13(19)9(5-29-31(20,21)22)10(6-30-32(23,24)25)14(16-7)18-17-12-4-8(33(26,27)28)2-3-11(12)15/h2-4,19H,5-6H2,1H3,(H2,20,21,22)(H2,23,24,25)(H,26,27,28)/b18-17+
Standard InChI Key: IANSGZBOXIJPDE-ISLYRVAYSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
Associated Targets(non-human)
P2X purinoceptor 1 52 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P2X purinoceptor 3 632 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P2Y purinoceptor 1 470 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: Small molecule | 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 |
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Properties
| Molecular Weight: 547.76 | Molecular Weight (Monoisotopic): 546.9618 | AlogP: 2.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 245.73 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -3.00 | CX Basic pKa: 0.89 | CX LogP: -1.42 | CX LogD: -7.52 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.15 | Np Likeness Score: -0.30 |
References
| 1. Kim YC, Brown SG, Harden TK, Boyer JL, Dubyak G, King BF, Burnstock G, Jacobson KA.. (2001) Structure-activity relationships of pyridoxal phosphate derivatives as potent and selective antagonists of P2X1 receptors., 44 (3): [PMID:11462975] [10.1021/jm9904203] |
Source
Source(1):