| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA611590
Max Phase: Preclinical
Molecular Formula: C10H12ClN4O8P
Molecular Weight: 382.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(Cl)nc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H12ClN4O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,13,14,18)(H2,19,20,21)/t3-,5-,6-,9?/m0/s1
Standard InChI Key: PDEHTPJGNSQPMN-DSKATIKOSA-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: 382.65 | Molecular Weight (Monoisotopic): 382.0081 | AlogP: -1.09 | #Rotatable Bonds: 4 |
| 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: | CX LogP: -0.95 | CX LogD: -4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.32 | 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):