| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA227992
Max Phase: Preclinical
Molecular Formula: C11H12N6O4
Molecular Weight: 292.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
Standard InChI: InChI=1S/C11H12N6O4/c12-1-4-7(19)5(2-18)21-10(4)17-3-14-6-8(17)15-11(13)16-9(6)20/h3-5,7,10,18-19H,2H2,(H3,13,15,16,20)/t4-,5-,7+,10-/m1/s1
Standard InChI Key: QBPSLYUXTXAENH-XEVJOGTHSA-N
Associated Targets(non-human)
Human gammaherpesvirus 8 66 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: 292.26 | Molecular Weight (Monoisotopic): 292.0920 | AlogP: -1.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 163.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 0.55 | CX LogP: -2.35 | CX LogD: -2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.50 | Np Likeness Score: 0.79 |
References
| 1. Ohtawa M, Ichikawa S, Teishikata Y, Fujimuro M, Yokosawa H, Matsuda A.. (2007) 9-(2-C-Cyano-2-deoxy-beta-D-arabino-pentofuranosyl)guanine, a potential antitumor agent against B-lymphoma infected with Kaposi's sarcoma-associated herpesvirus., 50 (9): [PMID:17402726] [10.1021/jm070032y] |
Source
Source(1):