| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812054
Max Phase: Preclinical
Molecular Formula: C13H17FN5O6P
Molecular Weight: 389.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@@]1(C)F
Standard InChI: InChI=1S/C13H17FN5O6P/c1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8-6(24-11)4-23-26(20,21)25-8/h5-6,8,11H,3-4H2,1-2H3,(H,20,21)(H2,15,17,18)/t6-,8-,11-,13-/m1/s1
Standard InChI Key: DUCVAONKZBQKMC-VHQAPHLWSA-N
Associated Targets(Human)
Adenosine deaminase-like protein 61 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: 389.28 | Molecular Weight (Monoisotopic): 389.0900 | AlogP: 0.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 143.84 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.83 | CX Basic pKa: 4.43 | CX LogP: -1.70 | CX LogD: -1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: 0.22 |
References
| 1. Murakami E, Bao H, Mosley RT, Du J, Sofia MJ, Furman PA.. (2011) Adenosine deaminase-like protein 1 (ADAL1): characterization and substrate specificity in the hydrolysis of N(6)- or O(6)-substituted purine or 2-aminopurine nucleoside monophosphates., 54 (16): [PMID:21755941] [10.1021/jm200650j] |
Source
Source(1):