| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA448168
Max Phase: Preclinical
Molecular Formula: C12H14N6O4
Molecular Weight: 306.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1C#N
Standard InChI: InChI=1S/C12H14N6O4/c1-21-10-7-9(16-12(14)17-10)18(4-15-7)11-5(2-13)8(20)6(3-19)22-11/h4-6,8,11,19-20H,3H2,1H3,(H2,14,16,17)/t5-,6+,8-,11+/m0/s1
Standard InChI Key: VDRUZJMHFSOKMC-MCOSLZNDSA-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: 306.28 | Molecular Weight (Monoisotopic): 306.1077 | AlogP: -1.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 152.33 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 4.48 | CX LogP: -1.21 | CX LogD: -1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: 0.45 |
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):