| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609836
Max Phase: Preclinical
Molecular Formula: C17H19N4O9P
Molecular Weight: 454.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(O)c3ncn(C4O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)c3n2)cc1
Standard InChI: InChI=1S/C17H19N4O9P/c1-28-9-4-2-8(3-5-9)14-19-15-11(16(24)20-14)18-7-21(15)17-13(23)12(22)10(30-17)6-29-31(25,26)27/h2-5,7,10,12-13,17,22-23H,6H2,1H3,(H,19,20,24)(H2,25,26,27)/t10-,12-,13-,17?/m0/s1
Standard InChI Key: LJOFJXTYBXRPHY-ZZEYYFMNSA-N
Associated Targets(non-human)
Inosine-5'-monophosphate dehydrogenase 49 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: 454.33 | Molecular Weight (Monoisotopic): 454.0890 | AlogP: -0.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 189.51 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.76 | CX LogP: -0.09 | CX LogD: -3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: 0.39 |
References
| 1. Wong CG, Meyer RB.. (1984) Inhibitors of inosinic acid dehydrogenase. 2-Substituted inosinic acids., 27 (4): [PMID:6142953] [10.1021/jm00370a003] |
Source
Source(1):