| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA605641
Max Phase: Preclinical
Molecular Formula: C18H20N5O10PS
Molecular Weight: 529.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(CCSc2nc3c(O)ncnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C18H20N5O10PS/c24-13-11(7-32-34(29,30)31)33-17(14(13)25)22-15-12(16(26)20-8-19-15)21-18(22)35-6-5-9-1-3-10(4-2-9)23(27)28/h1-4,8,11,13-14,17,24-25H,5-7H2,(H,19,20,26)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1
Standard InChI Key: VOIVZFDLEBKNRQ-IKYDMHQPSA-N
Associated Targets(non-human)
guaB 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: 529.42 | Molecular Weight (Monoisotopic): 529.0668 | AlogP: 0.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 223.42 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.27 | CX LogP: 1.19 | CX LogD: -2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.11 | Np Likeness Score: -0.17 |
References
| 1. Skibo EB, Meyer RB.. (1981) Inhibition of inosinic acid dehydrogenase by 8-substituted purine nucleotides., 24 (10): [PMID:6120232] [10.1021/jm00142a007] |
Source
Source(1):