| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1230507
Max Phase: Preclinical
Molecular Formula: C11H16N5O7P
Molecular Weight: 361.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Standard InChI Key: WETVNPRPZIYMAC-IOSLPCCCSA-N
Associated Targets(Human)
Adenosine deaminase-like protein 61 Activities
Associated Targets(non-human)
Adenylate kinase 2 147 Activities
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Adenylate kinase 3 alpha like 1 137 Activities
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Adenylate kinase 1 103 Activities
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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 |
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Properties
| Molecular Weight: 361.25 | Molecular Weight (Monoisotopic): 361.0787 | AlogP: -1.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 172.08 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 4.74 | CX LogP: -4.35 | CX LogD: -5.44 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: 1.07 |
References
| 1. Hai TT, Picker D, Abo M, Hampton A.. (1982) Species- or isozyme-specific enzyme inhibitors. 7. Selective effects in inhibitions of rat adenylate kinase isozymes by adenosine 5'-phosphate derivatives., 25 (7): [PMID:6286970] [10.1021/jm00349a008] |
| 2. 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] |
| 3. PubChem BioAssay data set, |
Source
Source(2):