| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA159640
Max Phase: Preclinical
Molecular Formula: C11H12N4OS
Molecular Weight: 248.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=NC(=O)C2NC=C(Cc3ccsc3)C2N1
Standard InChI: InChI=1S/C11H12N4OS/c12-11-14-8-7(3-6-1-2-17-5-6)4-13-9(8)10(16)15-11/h1-2,4-5,8-9,13H,3H2,(H3,12,14,15,16)
Standard InChI Key: NYWACLHMKOAZOP-UHFFFAOYSA-N
Associated Targets(non-human)
Purine nucleoside phosphorylase 323 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: 248.31 | Molecular Weight (Monoisotopic): 248.0732 | AlogP: -0.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.95 | CX LogP: -0.08 | CX LogD: -0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.68 |
References
| 1. Montgomery JA, Niwas S, Rose JD, Secrist JA, Babu YS, Bugg CE, Erion MD, Guida WC, Ealick SE.. (1993) Structure-based design of inhibitors of purine nucleoside phosphorylase. 1. 9-(arylmethyl) derivatives of 9-deazaguanine., 36 (1): [PMID:8421291] [10.1021/jm00053a008] |
Source
Source(1):