ID: ALA62164
Chembl Id: CHEMBL62164
PubChem CID: 10617091
Max Phase: Preclinical
Molecular Formula: C13H11Cl2N5O2
Molecular Weight: 340.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(c1c(Cl)c(Cl)cc2nc(O)c(O)nc12)n1cncn1
Standard InChI: InChI=1S/C13H11Cl2N5O2/c1-2-8(20-5-16-4-17-20)9-10(15)6(14)3-7-11(9)19-13(22)12(21)18-7/h3-5,8H,2H2,1H3,(H,18,21)(H,19,22)
Standard InChI Key: LSDAVLIROZXVMY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 340.17 | Molecular Weight (Monoisotopic): 339.0290 | AlogP: 2.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.14 | CX Basic pKa: 1.95 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.11 |
| 1. Fray MJ, Bull DJ, Carr CL, Gautier EC, Mowbray CE, Stobie A.. (2001) Structure-activity relationships of 1,4-dihydro-(1H,4H)-quinoxaline-2,3-diones as N-methyl-D-aspartate (glycine site) receptor antagonists. 1. Heterocyclic substituted 5-alkyl derivatives., 44 (12): [PMID:11384240] [10.1021/jm001124p] |
| 2. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R.. (2022) Structural modification aimed for improving solubility of lead compounds in early phase drug discovery., 56 [PMID:35033884] [10.1016/j.bmc.2022.116614] |
Source(1):
