| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610716
Max Phase: Preclinical
Molecular Formula: C16H18N5O8P
Molecular Weight: 439.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@@H]1OC(n2cnc3c(O)nc(Cc4cccnc4)nc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H18N5O8P/c22-12-9(6-28-30(25,26)27)29-16(13(12)23)21-7-18-11-14(21)19-10(20-15(11)24)4-8-2-1-3-17-5-8/h1-3,5,7,9,12-13,16,22-23H,4,6H2,(H,19,20,24)(H2,25,26,27)/t9-,12-,13-,16?/m0/s1
Standard InChI Key: WYISZVBAMURWKH-GQQRLTBFSA-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: 439.32 | Molecular Weight (Monoisotopic): 439.0893 | AlogP: -0.75 | #Rotatable Bonds: 6 |
| 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: 5.12 | CX LogP: -2.72 | CX LogD: -4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: 0.35 |
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):