| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA74248
Max Phase: Preclinical
Molecular Formula: C18H14Cl2O2
Molecular Weight: 333.21
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-74931
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc(C)c(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(C)c1
Standard InChI: InChI=1S/C18H14Cl2O2/c1-9-6-10(2)15(11(3)7-9)18-16(20)17(21)13-8-12(19)4-5-14(13)22-18/h4-8H,1-3H3
Standard InChI Key: MFVRBRLUUQLTAK-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A3 receptor 15931 Activities
KB 17409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine A2 receptor 1828 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adenosine receptors; A1 & A3 275 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CCRF S-180 1031 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 333.21 | Molecular Weight (Monoisotopic): 332.0371 | AlogP: 5.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.21 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.77 | CX LogD: 5.77 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: 0.07 |
References
| 1. Karton Y, Jiang JL, Ji XD, Melman N, Olah ME, Stiles GL, Jacobson KA.. (1996) Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists., 39 (12): [PMID:8691424] [10.1021/jm950923i] |
| 2. Edwards JM, Raffauf RF, Le Quesne PW.. (1979) Antineoplastic activity and cytotoxicity of flavones, isoflavones, and flavanones., 42 (1): [PMID:469554] [10.1021/np50001a002] |
Source
Source(1):