| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2112134
Max Phase: Preclinical
Molecular Formula: C11H13BrN2O4
Molecular Weight: 317.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1/C=C/Br
Standard InChI: InChI=1S/C11H13BrN2O4/c12-4-3-7-5-14(11(17)13-10(7)16)9-2-1-8(6-15)18-9/h3-5,8-9,15H,1-2,6H2,(H,13,16,17)/b4-3+/t8-,9+/m0/s1
Standard InChI Key: GNPJGARNDWVTPX-DXMIZCBPSA-N
Associated Targets(non-human)
Moloney murine leukemia virus 54 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: 317.14 | Molecular Weight (Monoisotopic): 316.0059 | AlogP: 0.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 0.21 | CX LogD: 0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: 0.92 |
References
| 1. Lin TS, Chen MS, McLaren C, Gao YS, Ghazzouli I, Prusoff WH.. (1987) Synthesis and antiviral activity of various 3'-azido, 3'-amino, 2',3'-unsaturated, and 2',3'-dideoxy analogues of pyrimidine deoxyribonucleosides against retroviruses., 30 (2): [PMID:3643284] [10.1021/jm00385a033] |
Source
Source(1):