| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812051
Max Phase: Preclinical
Molecular Formula: C13H19FN5O7P
Molecular Weight: 407.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@]1(C)F
Standard InChI: InChI=1S/C13H19FN5O7P/c1-3-24-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(20)6(26-11)4-25-27(21,22)23/h5-6,8,11,20H,3-4H2,1-2H3,(H2,15,17,18)(H2,21,22,23)/t6-,8-,11-,13-/m1/s1
Standard InChI Key: MDKSEPIXNNFOQG-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: 407.30 | Molecular Weight (Monoisotopic): 407.1006 | AlogP: -0.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 175.07 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 4.42 | CX LogP: -2.97 | CX LogD: -3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: 0.40 |
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):