| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA606058
Max Phase: Preclinical
Molecular Formula: C17H19N4O8PS
Molecular Weight: 470.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@H]1OC(n2c(SCc3ccccc3)nc3c(O)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C17H19N4O8PS/c22-12-10(6-28-30(25,26)27)29-16(13(12)23)21-14-11(15(24)19-8-18-14)20-17(21)31-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-23H,6-7H2,(H,18,19,24)(H2,25,26,27)/t10-,12-,13-,16?/m1/s1
Standard InChI Key: JUSWVPKXCFKXRW-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: 470.40 | Molecular Weight (Monoisotopic): 470.0661 | AlogP: 0.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 180.28 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.27 | CX LogP: 0.96 | CX LogD: -2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: 0.04 |
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):