| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA331358
Max Phase: Preclinical
Molecular Formula: C16H14N3O9P
Molecular Weight: 423.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2cc(C(=O)O)ccc2C(=O)O)c(CP(=O)(O)O)c(C=O)c1O
Standard InChI: InChI=1S/C16H14N3O9P/c1-7-13(21)10(5-20)11(6-29(26,27)28)14(17-7)19-18-12-4-8(15(22)23)2-3-9(12)16(24)25/h2-5,21H,6H2,1H3,(H,22,23)(H,24,25)(H2,26,27,28)/b19-18+
Standard InChI Key: MBZBMJJOTAMPEC-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 |
|---|
P2X purinoceptor 3 632 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 |
|---|
Properties
| Molecular Weight: 423.27 | Molecular Weight (Monoisotopic): 423.0468 | AlogP: 2.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 207.04 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.70 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: -7.44 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: 0.08 |
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):