ID: ALA35661
Chembl Id: CHEMBL35661
PubChem CID: 14410808
Max Phase: Preclinical
Molecular Formula: C10H16N5O3P
Molecular Weight: 285.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2CCCCCP(=O)(O)O
Standard InChI: InChI=1S/C10H16N5O3P/c11-9-8-10(13-6-12-9)15(7-14-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H2,11,12,13)(H2,16,17,18)
Standard InChI Key: WRUTXDQRXJDIMC-UHFFFAOYSA-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: 285.24 | Molecular Weight (Monoisotopic): 285.0991 | AlogP: 0.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.15 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.81 | CX Basic pKa: 3.82 | CX LogP: -2.71 | CX LogD: -3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -0.46 |
| 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):
