| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610999
Max Phase: Preclinical
Molecular Formula: C16H17N4O8P
Molecular Weight: 424.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(-c4ccccc4)nc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H17N4O8P/c21-11-9(6-27-29(24,25)26)28-16(12(11)22)20-7-17-10-14(20)18-13(19-15(10)23)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,21-22H,6H2,(H,18,19,23)(H2,24,25,26)/t9-,11-,12-,16?/m0/s1
Standard InChI Key: SMGZXJZOSDFVEV-JPGIWTJRSA-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: 424.31 | Molecular Weight (Monoisotopic): 424.0784 | AlogP: -0.07 | #Rotatable Bonds: 5 |
| 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: 0.69 | CX LogP: 0.15 | CX LogD: -2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: 0.41 |
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):