| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610154
Max Phase: Preclinical
Molecular Formula: C17H17ClN5O10PS
Molecular Weight: 549.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(CSc2nc(O)c3nc(C4O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)[nH]c3n2)c(Cl)c1
Standard InChI: InChI=1S/C17H17ClN5O10PS/c18-8-3-7(23(27)28)2-1-6(8)5-35-17-21-14-10(16(26)22-17)19-15(20-14)13-12(25)11(24)9(33-13)4-32-34(29,30)31/h1-3,9,11-13,24-25H,4-5H2,(H2,29,30,31)(H2,19,20,21,22,26)/t9-,11-,12-,13?/m0/s1
Standard InChI Key: ZLCKIAFHCBNXGY-KBXLZEGYSA-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: 549.84 | Molecular Weight (Monoisotopic): 549.0122 | AlogP: 1.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 234.28 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.23 | CX Basic pKa: 0.79 | CX LogP: 1.44 | CX LogD: -2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.08 | Np Likeness Score: -0.46 |
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):