| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610153
Max Phase: Preclinical
Molecular Formula: C11H15N4O9P
Molecular Weight: 378.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(O)c2ncn(C3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]3O)c2n1
Standard InChI: InChI=1S/C11H15N4O9P/c1-22-11-13-8-5(9(18)14-11)12-3-15(8)10-7(17)6(16)4(24-10)2-23-25(19,20)21/h3-4,6-7,10,16-17H,2H2,1H3,(H,13,14,18)(H2,19,20,21)/t4-,6-,7-,10?/m0/s1
Standard InChI Key: TWJSGLFKFKMPGI-VKZRYZQFSA-N
Associated Targets(Human)
Inosine-5'-monophosphate dehydrogenase (IMPDH) 61 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: 378.23 | Molecular Weight (Monoisotopic): 378.0577 | AlogP: -1.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 189.51 | 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: 0.02 | CX LogP: -1.44 | CX LogD: -4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.37 | Np Likeness Score: 0.92 |
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):