| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4226768
Max Phase: Preclinical
Molecular Formula: C20H18N8O7
Molecular Weight: 482.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNc2c(Nc3cccc([N+](=O)[O-])c3)c(=O)c2=O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H18N8O7/c21-18-13-19(24-6-23-18)27(7-25-13)20-17(32)14(29)10(35-20)5-22-11-12(16(31)15(11)30)26-8-2-1-3-9(4-8)28(33)34/h1-4,6-7,10,14,17,20,22,26,29,32H,5H2,(H2,21,23,24)/t10-,14-,17-,20-/m1/s1
Standard InChI Key: HBJYWOFZSLUIGH-DRIBAISHSA-N
Associated Targets(Human)
ADP-ribose glycohydrolase MACROD1 22 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: 482.41 | Molecular Weight (Monoisotopic): 482.1298 | AlogP: -0.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 220.65 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 4.92 | CX LogP: -0.64 | CX LogD: -0.64 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.13 | Np Likeness Score: -0.13 |
References
| 1. 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] |
Source
Source(1):