| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086989
Max Phase: Preclinical
Molecular Formula: C13H10Cl2O4
Molecular Weight: 301.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC1=C(C(=O)O)Cc2cc(Cl)cc(Cl)c21
Standard InChI: InChI=1S/C13H10Cl2O4/c14-7-3-6-4-9(13(18)19)8(1-2-11(16)17)12(6)10(15)5-7/h3,5H,1-2,4H2,(H,16,17)(H,18,19)
Standard InChI Key: QBFOQCBJGRHWKT-UHFFFAOYSA-N
Associated Targets(Human)
Uracil nucleotide/cysteinyl leukotriene receptor 291 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 301.13 | Molecular Weight (Monoisotopic): 299.9956 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.21 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: -3.44 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: 0.34 |
References
| 1. Nguyen P, Doan P, Rimpilainen T, Konda Mani S, Murugesan A, Yli-Harja O, Candeias NR, Kandhavelu M.. (2021) Synthesis and Preclinical Validation of Novel Indole Derivatives as a GPR17 Agonist for Glioblastoma Treatment., 64 (15.0): [PMID:34304559] [10.1021/acs.jmedchem.1c00277] |
Source
Source(1):