| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA428539
Max Phase: Preclinical
Molecular Formula: C10H12BrN5O2
Molecular Weight: 314.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(Br)c2ncn(C3CCC(CO)O3)c2n1
Standard InChI: InChI=1S/C10H12BrN5O2/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)
Standard InChI Key: WXINSBSCFDVBBO-UHFFFAOYSA-N
Associated Targets(Human)
ATH-8 cell line 300 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: 314.14 | Molecular Weight (Monoisotopic): 313.0174 | AlogP: 0.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.18 | CX LogP: 0.58 | CX LogD: 0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: 0.37 |
References
| 1. Hansch C, Zhang L. (1992) QSAR of HIV inhibitors, 2 (9): [10.1016/S0960-894X(00)80640-X] |
| 2. Murakami K, Shirasaka T, Yoshioka H, Kojima E, Aoki S, Ford H, Driscoll JS, Kelley JA, Mitsuya H.. (1991) Escherichia coli mediated biosynthesis and in vitro anti-HIV activity of lipophilic 6-halo-2',3'-dideoxypurine nucleosides., 34 (5): [PMID:2033586] [10.1021/jm00109a012] |
Source
Source(1):