| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA289455
Max Phase: Preclinical
Molecular Formula: C12H16F2N5O3P
Molecular Weight: 347.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CC(F)(F)P(=O)(O)O)C1
Standard InChI: InChI=1S/C12H16F2N5O3P/c13-12(14,23(20,21)22)4-7-1-2-8(3-7)19-6-18-9-10(15)16-5-17-11(9)19/h5-8H,1-4H2,(H2,15,16,17)(H2,20,21,22)/t7-,8+/m1/s1
Standard InChI Key: XMLKMSSAMDBEPO-SFYZADRCSA-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: 347.26 | Molecular Weight (Monoisotopic): 347.0959 | AlogP: 1.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.15 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.59 | CX Basic pKa: 3.77 | CX LogP: -2.54 | CX LogD: -2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.01 |
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):