| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA611911
Max Phase: Preclinical
Molecular Formula: C15H16N5O8P
Molecular Weight: 425.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(-c4cccnc4)nc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H16N5O8P/c21-10-8(5-27-29(24,25)26)28-15(11(10)22)20-6-17-9-13(20)18-12(19-14(9)23)7-2-1-3-16-4-7/h1-4,6,8,10-11,15,21-22H,5H2,(H,18,19,23)(H2,24,25,26)/t8-,10-,11-,15?/m0/s1
Standard InChI Key: XEAWTDQJPJUNNT-GQCREDPHSA-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: 425.29 | Molecular Weight (Monoisotopic): 425.0736 | AlogP: -0.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 193.17 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 3.82 | CX LogP: -2.61 | CX LogD: -4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: 0.26 |
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):