| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA388597
Max Phase: Preclinical
Molecular Formula: C11H13N7O3
Molecular Weight: 291.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N)nc21
Standard InChI: InChI=1S/C11H13N7O3/c12-1-4-7(20)5(2-19)21-10(4)18-3-15-6-8(13)16-11(14)17-9(6)18/h3-5,7,10,19-20H,2H2,(H4,13,14,16,17)/t4-,5+,7-,10+/m0/s1
Standard InChI Key: JYCMBBDSOIHJNA-CBPNBUAGSA-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: 291.27 | Molecular Weight (Monoisotopic): 291.1080 | AlogP: -1.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 169.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 6.81 | CX LogP: -1.89 | CX LogD: -1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.59 |
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):