ID: ALA3431441
Chembl Id: CHEMBL3431441
PubChem CID: 91800831
Max Phase: Preclinical
Molecular Formula: C24H24N2O2
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCC1CCCCN1C(=O)c1cccc2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C24H24N2O2/c27-23(19-10-2-1-3-11-19)25-17-20-13-6-7-16-26(20)24(28)22-15-8-12-18-9-4-5-14-21(18)22/h1-5,8-12,14-15,20H,6-7,13,16-17H2,(H,25,27)
Standard InChI Key: JJILPSOLMZHOOD-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 372.47 | Molecular Weight (Monoisotopic): 372.1838 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.13 |
| 1. Imanol Pena, M. Pilar Manzano, Juan Cantizani, Albane Kessler, Julio Alonso-Padilla, Ana I. Bardera, Emilio Alvarez, Gonzalo Colmenarejo, Ignacio Cotillo, Irene Roquero, Francisco de Dios-Anton, Vanessa Barroso, Ana Rodriguez, David W. Gray, Miguel Navarro, Vinod Kumar, Alexander Sherstnev, David Drewry, James R. Brown, Jose M. Fiandor & J. Julio Martin.. GSK Tres Cantos Anti-Kinetoplastid Screening (TCAKS) Data., [10.6019/CHEMBL3430912] |
| 2. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
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