| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812059
Max Phase: Preclinical
Molecular Formula: C14H20FN6O6P
Molecular Weight: 418.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N3CCC3)nc(N)nc21
Standard InChI: InChI=1S/C14H20FN6O6P/c1-14(15)9(22)7(5-26-28(23,24)25)27-12(14)21-6-17-8-10(20-3-2-4-20)18-13(16)19-11(8)21/h6-7,9,12,22H,2-5H2,1H3,(H2,16,18,19)(H2,23,24,25)/t7-,9-,12-,14-/m1/s1
Standard InChI Key: IIDWVWXHUTZTLC-AMJCQUEASA-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: 418.32 | Molecular Weight (Monoisotopic): 418.1166 | AlogP: -0.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 169.08 | 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: 6.56 | CX LogP: -3.36 | CX LogD: -3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: 0.23 |
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):