| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812053
Max Phase: Preclinical
Molecular Formula: C13H21FN5O13P3
Molecular Weight: 567.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)F
Standard InChI: InChI=1S/C13H21FN5O13P3/c1-3-28-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(20)6(30-11)4-29-34(24,25)32-35(26,27)31-33(21,22)23/h5-6,8,11,20H,3-4H2,1-2H3,(H,24,25)(H,26,27)(H2,15,17,18)(H2,21,22,23)/t6-,8-,11-,13-/m1/s1
Standard InChI Key: GOMWFXXQMLFGBN-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: 567.25 | Molecular Weight (Monoisotopic): 567.0333 | AlogP: 0.14 | #Rotatable Bonds: 10 |
| Polar Surface Area: 268.13 | Molecular Species: ACID | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.44 | CX LogP: -3.89 | CX LogD: -8.42 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.21 | Np Likeness Score: 0.65 |
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):