| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA603761
Max Phase: Preclinical
Molecular Formula: C17H18N7O11PS
Molecular Weight: 559.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H18N7O11PS/c18-14-11-15(20-6-19-14)22(16-13(26)12(25)10(35-16)4-34-36(31,32)33)17(21-11)37-5-7-1-8(23(27)28)3-9(2-7)24(29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H2,18,19,20)(H2,31,32,33)/t10-,12-,13-,16?/m1/s1
Standard InChI Key: OGVPCEMBXKSGRQ-AARXTDBFSA-N
Associated Targets(non-human)
guaB 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: 559.41 | Molecular Weight (Monoisotopic): 559.0523 | AlogP: 0.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 272.35 | Molecular Species: ACID | HBA: 15 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 4.60 | CX LogP: -1.66 | CX LogD: -2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.10 | Np Likeness Score: -0.25 |
References
| 1. Skibo EB, Meyer RB.. (1981) Inhibition of inosinic acid dehydrogenase by 8-substituted purine nucleotides., 24 (10): [PMID:6120232] [10.1021/jm00142a007] |
Source
Source(1):