| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4226016
Max Phase: Preclinical
Molecular Formula: C19H20N10O4S
Molecular Weight: 484.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)CSc2nnnn2-c2ccccc2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C19H20N10O4S/c20-16-13-17(23-8-22-16)28(9-24-13)18-15(32)14(31)11(33-18)6-21-12(30)7-34-19-25-26-27-29(19)10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,31-32H,6-7H2,(H,21,30)(H2,20,22,23)/t11-,14-,15-,18-/m1/s1
Standard InChI Key: ZCADXKUSXXNFTL-XKLVTHTNSA-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: 484.50 | Molecular Weight (Monoisotopic): 484.1390 | AlogP: -1.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 192.01 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 4.92 | CX LogP: -0.67 | CX LogD: -0.67 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -1.15 |
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):