| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA345655
Max Phase: Preclinical
Molecular Formula: C10H11N5OS
Molecular Weight: 249.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2c(n1)N(Cc1cccs1)CN2
Standard InChI: InChI=1S/C10H11N5OS/c11-10-13-8-7(9(16)14-10)12-5-15(8)4-6-2-1-3-17-6/h1-3,12H,4-5H2,(H3,11,13,14,16)
Standard InChI Key: UPNZQUYQZWHTQQ-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: 249.30 | Molecular Weight (Monoisotopic): 249.0684 | AlogP: 1.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 2.47 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -1.38 |
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):