| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2112699
Max Phase: Preclinical
Molecular Formula: C11H11N5O3
Molecular Weight: 261.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@H](C=O)O[C@H](C=O)n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C11H11N5O3/c1-2-7(3-17)19-8(4-18)16-6-15-9-10(12)13-5-14-11(9)16/h2-8H,1H2,(H2,12,13,14)/t7-,8-/m1/s1
Standard InChI Key: OLCSAIWMKVBNCC-HTQZYQBOSA-N
Associated Targets(non-human)
Bos taurus 956 Activities
Adenosine deaminase 739 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 |
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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: 261.24 | Molecular Weight (Monoisotopic): 261.0862 | AlogP: -0.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.99 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.91 | CX LogP: -0.37 | CX LogD: -0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: 0.03 |
References
| 1. Grant AJ, Lerner LM.. (1980) Binding specificities of adenosine aminohydrolase from calf intestinal mucosa with dialdehydes derived from hexofuranosyladenine nucleosides., 23 (1): [PMID:6965728] [10.1021/jm00175a008] |
Source
Source(1):