| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2112188
Max Phase: Preclinical
Molecular Formula: C10H12N4O4
Molecular Weight: 252.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)c2ncn([C@H]3CC[C@@H](CO)O3)c2[nH]1
Standard InChI: InChI=1S/C10H12N4O4/c15-3-5-1-2-6(18-5)14-4-11-7-8(14)12-10(17)13-9(7)16/h4-6,15H,1-3H2,(H2,12,13,16,17)/t5-,6+/m0/s1
Standard InChI Key: PDCOZUSCDLLKIV-NTSWFWBYSA-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: 252.23 | Molecular Weight (Monoisotopic): 252.0859 | AlogP: -0.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.03 | CX Basic pKa: 0.12 | CX LogP: -0.20 | CX LogD: -0.21 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: 0.54 |
References
| 1. 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):