| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA162255
Max Phase: Preclinical
Molecular Formula: C10H12N6OS
Molecular Weight: 264.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2c(n1)N(Cc1cccs1)C(N)N2
Standard InChI: InChI=1S/C10H12N6OS/c11-9-14-7-6(8(17)15-9)13-10(12)16(7)4-5-2-1-3-18-5/h1-3,10,13H,4,12H2,(H3,11,14,15,17)
Standard InChI Key: QBNDMLFHVRRQSV-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: 264.31 | Molecular Weight (Monoisotopic): 264.0793 | AlogP: 0.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 5.29 | CX LogP: 1.75 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: -1.27 |
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):