ID: ALA3431439
Chembl Id: CHEMBL3431439
PubChem CID: 91800828
Max Phase: Preclinical
Molecular Formula: C21H21BrN4O
Molecular Weight: 425.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1cc(NCCCNCc2c[nH]c3ccc(Br)cc23)[nH]c2ccccc12
Standard InChI: InChI=1S/C21H21BrN4O/c22-15-6-7-18-17(10-15)14(13-25-18)12-23-8-3-9-24-21-11-20(27)16-4-1-2-5-19(16)26-21/h1-2,4-7,10-11,13,23,25H,3,8-9,12H2,(H2,24,26,27)
Standard InChI Key: LWMOAWCHBCLVER-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: 425.33 | Molecular Weight (Monoisotopic): 424.0899 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.71 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.31 | CX LogP: 4.17 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -0.46 |
| 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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