| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1628528
Max Phase: Preclinical
Molecular Formula: C20H27N8O24P5
Molecular Weight: 918.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H27N8O24P5/c29-11-7(47-19(13(11)31)27-5-25-9-15(27)21-3-23-17(9)33)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(30)14(32)20(48-8)28-6-26-10-16(28)22-4-24-18(10)34/h3-8,11-14,19-20,29-32H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,21,23,33)(H,22,24,34)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Standard InChI Key: BSAJMNPXQBCFBF-XPWFQUROSA-N
Associated Targets(Human)
P2X purinoceptor 2 190 Activities
P2X purinoceptor 3 1991 Activities
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Associated Targets(non-human)
P2X purinoceptor 1 52 Activities
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P2X purinoceptor 4 106 Activities
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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: 918.34 | Molecular Weight (Monoisotopic): 917.9826 | AlogP: -2.91 | #Rotatable Bonds: 16 |
| Polar Surface Area: 468.40 | Molecular Species: ACID | HBA: 25 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 32 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.41 | CX Basic pKa: 0.88 | CX LogP: -5.87 | CX LogD: -17.76 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.05 | Np Likeness Score: 0.60 |
References
| 1. Jacobson KA, Jarvis MF, Williams M.. (2002) Purine and pyrimidine (P2) receptors as drug targets., 45 (19): [PMID:12213051] [10.1021/jm020046y] |
Source
Source(1):