ID: ALA288263
Chembl Id: CHEMBL288263
PubChem CID: 44283424
Max Phase: Preclinical
Molecular Formula: C12H18N5O4P
Molecular Weight: 327.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@H](CCP(=O)(O)O)C[C@@H]1O
Standard InChI: InChI=1S/C12H18N5O4P/c13-11-10-12(15-5-14-11)17(6-16-10)8-3-7(4-9(8)18)1-2-22(19,20)21/h5-9,18H,1-4H2,(H2,13,14,15)(H2,19,20,21)/t7-,8+,9-/m0/s1
Standard InChI Key: CSGNCBBJDOJZRT-YIZRAAEISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 327.28 | Molecular Weight (Monoisotopic): 327.1096 | AlogP: 0.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 147.38 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.81 | CX Basic pKa: 3.71 | CX LogP: -3.36 | CX LogD: -3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: 0.96 |
| 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(1):
