| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA611006
Max Phase: Preclinical
Molecular Formula: C17H18ClN4O8PS
Molecular Weight: 504.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(SCc4ccccc4Cl)nc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H18ClN4O8PS/c18-9-4-2-1-3-8(9)6-32-17-20-14-11(15(25)21-17)19-7-22(14)16-13(24)12(23)10(30-16)5-29-31(26,27)28/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,20,21,25)(H2,26,27,28)/t10-,12-,13-,16?/m0/s1
Standard InChI Key: SAUOHBZKGNDFHP-MSOSYJBYSA-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: 504.85 | Molecular Weight (Monoisotopic): 504.0271 | AlogP: 1.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 180.28 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.66 | CX LogP: 1.42 | CX LogD: -1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.18 | Np Likeness Score: -0.12 |
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):