| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609844
Max Phase: Preclinical
Molecular Formula: C17H19N4O8P
Molecular Weight: 438.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(Cc4ccccc4)nc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H19N4O8P/c22-13-10(7-28-30(25,26)27)29-17(14(13)23)21-8-18-12-15(21)19-11(20-16(12)24)6-9-4-2-1-3-5-9/h1-5,8,10,13-14,17,22-23H,6-7H2,(H,19,20,24)(H2,25,26,27)/t10-,13-,14-,17?/m0/s1
Standard InChI Key: RLKWZVKPWSFDGH-DSNGXRGGSA-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: 438.33 | Molecular Weight (Monoisotopic): 438.0941 | AlogP: -0.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 180.28 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.63 | CX LogP: 0.14 | CX LogD: -2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: 0.49 |
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):