| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1814817
Max Phase: Preclinical
Molecular Formula: C12H16FN5O4
Molecular Weight: 313.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
Standard InChI: InChI=1S/C12H16FN5O4/c1-12(13)7(20)5(3-19)22-10(12)18-4-15-6-8(18)16-11(14)17-9(6)21-2/h4-5,7,10,19-20H,3H2,1-2H3,(H2,14,16,17)/t5-,7-,10-,12-/m1/s1
Standard InChI Key: CEZAHINTASCQLC-GSWPYSDESA-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: 313.29 | Molecular Weight (Monoisotopic): 313.1186 | AlogP: -0.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 128.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 4.47 | CX LogP: -0.40 | CX LogD: -0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: 0.53 |
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):