| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3215902
Max Phase: Preclinical
Molecular Formula: C15H20Cl2N6
Molecular Weight: 282.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)Nc1ccc(Cc2ccc(NC(=N)N)cc2)cc1
Standard InChI: InChI=1S/C15H18N6.2ClH/c16-14(17)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-15(18)19;;/h1-8H,9H2,(H4,16,17,20)(H4,18,19,21);2*1H
Standard InChI Key: CQFQKTZIGXGGLK-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Glucose transporter 14755 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hexose transporter 1 14071 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glucose transporter 14035 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: 282.35 | Molecular Weight (Monoisotopic): 282.1593 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.80 | Molecular Species: BASE | HBA: 2 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 2.01 | CX LogD: -0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: -0.28 |
References
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. McKeever C, Kaiser M, Rozas I.. (2013) Aminoalkyl derivatives of guanidine diaromatic minor groove binders with antiprotozoal activity., 56 (3): [PMID:23301592] [10.1021/jm301614w] |
| 3. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
Source
Source(3):