| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1812062
Max Phase: Preclinical
Molecular Formula: C14H21FN5O7P
Molecular Weight: 421.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@]1(C)F
Standard InChI: InChI=1S/C14H21FN5O7P/c1-6(2)26-11-8-10(18-13(16)19-11)20(5-17-8)12-14(3,15)9(21)7(27-12)4-25-28(22,23)24/h5-7,9,12,21H,4H2,1-3H3,(H2,16,18,19)(H2,22,23,24)/t7-,9-,12-,14-/m1/s1
Standard InChI Key: NDMZBXJKEUQCAW-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: 421.32 | Molecular Weight (Monoisotopic): 421.1163 | AlogP: 0.29 | #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: 4.39 | CX LogP: -2.54 | CX LogD: -3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: 0.37 |
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):