| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA603811
Max Phase: Preclinical
Molecular Formula: C10H14N5O7P
Molecular Weight: 347.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7+,10?/m1/s1
Standard InChI Key: UDMBCSSLTHHNCD-JZUOCJJVSA-N
Associated Targets(Human)
PRPS1 Tbio Ribose-phosphate pyrophosphokinase I (25 Activities)
Molecule Features
| Natural Product: Yes | 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: 347.22 | Molecular Weight (Monoisotopic): 347.0631 | AlogP: -1.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 186.07 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 4.88 | CX LogP: -4.75 | CX LogD: -5.75 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: 1.30 |
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):