| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA432846
Max Phase: Preclinical
Molecular Formula: C12H18N5O4P
Molecular Weight: 327.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CCOP(=O)(O)O)C1
Standard InChI: InChI=1S/C12H18N5O4P/c13-11-10-12(15-6-14-11)17(7-16-10)9-2-1-8(5-9)3-4-21-22(18,19)20/h6-9H,1-5H2,(H2,13,14,15)(H2,18,19,20)/t8-,9-/m0/s1
Standard InChI Key: MKLJSHVNVREZRX-IUCAKERBSA-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: 327.28 | Molecular Weight (Monoisotopic): 327.1096 | AlogP: 1.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 136.38 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.80 | CX Basic pKa: 3.77 | CX LogP: -1.77 | CX LogD: -2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: 0.57 |
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):