| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4224690
Max Phase: Preclinical
Molecular Formula: C21H20FN7O5
Molecular Weight: 469.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNc2c(NCc3ccc(F)cc3)c(=O)c2=O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H20FN7O5/c22-10-3-1-9(2-4-10)5-24-12-13(17(32)16(12)31)25-6-11-15(30)18(33)21(34-11)29-8-28-14-19(23)26-7-27-20(14)29/h1-4,7-8,11,15,18,21,24-25,30,33H,5-6H2,(H2,23,26,27)/t11-,15-,18-,21-/m1/s1
Standard InChI Key: MVAKRUQZXDYYSB-CMSKXRHRSA-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: 469.43 | Molecular Weight (Monoisotopic): 469.1510 | AlogP: -0.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 177.51 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 4.92 | CX LogP: -0.35 | CX LogD: -0.35 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: 0.02 |
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):