| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA35764
Max Phase: Preclinical
Molecular Formula: C10H14N5O5P
Molecular Weight: 315.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C1CCC(COP(=O)(O)O)O1
Standard InChI: InChI=1S/C10H14N5O5P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18)
Standard InChI Key: PUSXDQXVJDGIBK-UHFFFAOYSA-N
Associated Targets(Human)
PRPS1 Tbio Ribose-phosphate pyrophosphokinase I (25 Activities)
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: 315.23 | Molecular Weight (Monoisotopic): 315.0733 | AlogP: 0.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.61 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.31 | CX Basic pKa: 3.94 | CX LogP: -3.09 | CX LogD: -4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: 0.97 |
References
| 1. Nave J, Wolff-Kugel D, Halazy S. (1992) Carbocyclic phosphonate analogs of 2,3-dideoxyadenosine-5-monophosphate as substrates of 5-phosphoribosyl-1-pyrophosphate (PRPP) synthetate, 2 (12): [10.1016/S0960-894X(00)80413-8] |
Source
Source(1):