| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA117766
Max Phase: Preclinical
Molecular Formula: C16H16N3O7P
Molecular Weight: 393.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCP(=O)(O)O)c(C=O)c1O
Standard InChI: InChI=1S/C16H16N3O7P/c1-9-14(21)13(8-20)12(6-7-27(24,25)26)15(17-9)19-18-11-4-2-10(3-5-11)16(22)23/h2-5,8,21H,6-7H2,1H3,(H,22,23)(H2,24,25,26)/b19-18+
Standard InChI Key: YUTIZIKCXZOYSN-VHEBQXMUSA-N
Associated Targets(non-human)
P2X purinoceptor 1 52 Activities
P2X purinoceptor 2 106 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 |
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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: 393.29 | Molecular Weight (Monoisotopic): 393.0726 | AlogP: 2.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 169.74 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: -3.83 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: 0.04 |
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):