ID: ALA528353
Chembl Id: CHEMBL528353
PubChem CID: 44526752
Max Phase: Preclinical
Molecular Formula: C23H27Cl2N7O2
Molecular Weight: 467.96
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-134114 | TCMDC-134114 | TCMDC-134114|CHEMBL528353
Canonical SMILES: Cl.NC(=O)c1ccccc1Nc1nc(Nc2cccc(N3CCN(CCO)CC3)c2)ncc1Cl
Standard InChI: InChI=1S/C23H26ClN7O2.ClH/c24-19-15-26-23(29-22(19)28-20-7-2-1-6-18(20)21(25)33)27-16-4-3-5-17(14-16)31-10-8-30(9-11-31)12-13-32;/h1-7,14-15,32H,8-13H2,(H2,25,33)(H2,26,27,28,29);1H
Standard InChI Key: CKDLVWHFOUHUAJ-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 |
|---|
| 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 |
|---|
| 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 |
|---|
| 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: 467.96 | Molecular Weight (Monoisotopic): 467.1837 | AlogP: 2.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.64 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.84 | CX Basic pKa: 7.76 | CX LogP: 4.22 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.75 |
| 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. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
| 3. PubChem BioAssay data set, |
Source(3):
