| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA608081
Max Phase: Preclinical
Molecular Formula: C17H17N6O12PS
Molecular Weight: 560.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(CSc2nc(O)c3ncn(C4O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)c3n2)cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C17H17N6O12PS/c24-12-10(4-34-36(31,32)33)35-16(13(12)25)21-6-18-11-14(21)19-17(20-15(11)26)37-5-7-1-8(22(27)28)3-9(2-7)23(29)30/h1-3,6,10,12-13,16,24-25H,4-5H2,(H,19,20,26)(H2,31,32,33)/t10-,12-,13-,16?/m0/s1
Standard InChI Key: WJJMEFLJFLSIIC-MSOSYJBYSA-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: 560.39 | Molecular Weight (Monoisotopic): 560.0363 | AlogP: 0.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 266.56 | Molecular Species: ACID | HBA: 15 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.66 | CX LogP: 0.70 | CX LogD: -2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.08 | Np Likeness Score: -0.20 |
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):