| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA605849
Max Phase: Preclinical
Molecular Formula: C18H21N6O9PS
Molecular Weight: 528.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C18H21N6O9PS/c19-15-12-16(21-8-20-15)23(17-14(26)13(25)11(33-17)7-32-34(29,30)31)18(22-12)35-6-5-9-1-3-10(4-2-9)24(27)28/h1-4,8,11,13-14,17,25-26H,5-7H2,(H2,19,20,21)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1
Standard InChI Key: FIHSWFSZOMZHFC-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: 528.44 | Molecular Weight (Monoisotopic): 528.0828 | AlogP: 0.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 229.21 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 4.60 | CX LogP: -1.31 | CX LogD: -2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.11 | Np Likeness Score: -0.16 |
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):