| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA611310
Max Phase: Preclinical
Molecular Formula: C17H18N5O10PS
Molecular Weight: 515.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(CSc2nc(O)c3ncn(C4O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)c3n2)c1
Standard InChI: InChI=1S/C17H18N5O10PS/c23-12-10(5-31-33(28,29)30)32-16(13(12)24)21-7-18-11-14(21)19-17(20-15(11)25)34-6-8-2-1-3-9(4-8)22(26)27/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,19,20,25)(H2,28,29,30)/t10-,12-,13-,16?/m0/s1
Standard InChI Key: SAYBAKTYBZIPAL-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: 515.40 | Molecular Weight (Monoisotopic): 515.0512 | AlogP: 0.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 223.42 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.66 | CX LogP: 0.76 | CX LogD: -2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.09 | Np Likeness Score: -0.34 |
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):