| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4225750
Max Phase: Preclinical
Molecular Formula: C13H16N10O4
Molecular Weight: 376.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)Cc2nnn[nH]2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H16N10O4/c14-11-8-12(17-3-16-11)23(4-18-8)13-10(26)9(25)5(27-13)2-15-7(24)1-6-19-21-22-20-6/h3-5,9-10,13,25-26H,1-2H2,(H,15,24)(H2,14,16,17)(H,19,20,21,22)/t5-,9-,10-,13-/m1/s1
Standard InChI Key: UJGFZIODSKDZRY-MSTPSEHLSA-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: 376.34 | Molecular Weight (Monoisotopic): 376.1356 | AlogP: -3.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 202.87 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.95 | CX Basic pKa: 4.97 | CX LogP: -3.94 | CX LogD: -4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: -0.37 |
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):