| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3596408
Max Phase: Preclinical
Molecular Formula: C11H11BrClN3
Molecular Weight: 300.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ncnc2c1c(Br)cn2C1CCCC1
Standard InChI: InChI=1S/C11H11BrClN3/c12-8-5-16(7-3-1-2-4-7)11-9(8)10(13)14-6-15-11/h5-7H,1-4H2
Standard InChI Key: QLNKKZJTGNTSNQ-UHFFFAOYSA-N
Associated Targets(non-human)
Apical membrane antigen 1 72 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: 300.59 | Molecular Weight (Monoisotopic): 298.9825 | AlogP: 3.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.87 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.83 |
References
| 1. Devine SM, Lim SS, Chandrashekaran IR, MacRaild CA, Drew DR, Debono CO, Lam R, Anders RF, Beeson JG, Scanlon MJ, Scammells PJ, Norton RS. (2014) A critical evaluation of pyrrolo[2,3-d]pyrimidine-4-amines as Plasmodium falciparum apical membrane antigen 1 (AMA1) inhibitors, 5 (10): [10.1039/C4MD00090K] |
Source
Source(1):