| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4224957
Max Phase: Preclinical
Molecular Formula: C22H23N7O6
Molecular Weight: 481.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2c(NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c(=O)c2=O)cc1
Standard InChI: InChI=1S/C22H23N7O6/c1-34-11-4-2-10(3-5-11)6-24-13-14(18(32)17(13)31)25-7-12-16(30)19(33)22(35-12)29-9-28-15-20(23)26-8-27-21(15)29/h2-5,8-9,12,16,19,22,24-25,30,33H,6-7H2,1H3,(H2,23,26,27)/t12-,16-,19-,22-/m1/s1
Standard InChI Key: KYXKQXLJVOCFED-XTKLYQKXSA-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: 481.47 | Molecular Weight (Monoisotopic): 481.1710 | AlogP: -0.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 186.74 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 4.92 | CX LogP: -0.65 | CX LogD: -0.65 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: 0.24 |
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):