| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA603973
Max Phase: Preclinical
Molecular Formula: C16H18N5O7PS
Molecular Weight: 455.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1nc(Sc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H18N5O7PS/c17-13-10-14(19-7-18-13)21(16(20-10)30-8-4-2-1-3-5-8)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h1-5,7,9,11-12,15,22-23H,6H2,(H2,17,18,19)(H2,24,25,26)/t9-,11-,12-,15?/m1/s1
Standard InChI Key: DLNPHXRMYHEHFM-FJFSNTMWSA-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: 455.39 | Molecular Weight (Monoisotopic): 455.0665 | AlogP: 0.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 186.07 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 4.59 | CX LogP: -1.60 | CX LogD: -2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: 0.29 |
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):