ID: ALA1710334
Chembl Id: CHEMBL1710334
PubChem CID: 44601594
Max Phase: Preclinical
Molecular Formula: C13H19N7O5
Molecular Weight: 353.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H19N7O5/c14-5(2-21)12(24)16-1-6-8(22)9(23)13(25-6)20-4-19-7-10(15)17-3-18-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,16,24)(H2,15,17,18)/t5-,6+,8+,9+,13+/m0/s1
Standard InChI Key: PNVYZDVZLBZHOD-YTMOPEAISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 353.34 | Molecular Weight (Monoisotopic): 353.1448 | AlogP: -3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 194.66 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 7.85 | CX LogP: -3.78 | CX LogD: -4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: 0.76 |
| 1. PubChem BioAssay data set, |
| 2. Zhang Y, Jumppanen M, Maksimainen MM, Auno S, Awol Z, Ghemtio L, Venkannagari H, Lehtiö L, Yli-Kauhaluoma J, Xhaard H, Boije Af Gennäs G.. (2018) Adenosine analogs bearing phosphate isosteres as human MDO1 ligands., 26 (8): [PMID:29501416] [10.1016/j.bmc.2018.02.006] |
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