ID: ALA2093832
Chembl Id: CHEMBL2093832
PubChem CID: 18580276
Max Phase: Preclinical
Molecular Formula: C21H24N6O3
Molecular Weight: 408.46
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82718 | CHEMBL2093832|TDR82718|AKOS022118384
Canonical SMILES: COc1ccc(Nc2nc(Nc3ccccc3OC)nc(N3CCOCC3)n2)cc1
Standard InChI: InChI=1S/C21H24N6O3/c1-28-16-9-7-15(8-10-16)22-19-24-20(23-17-5-3-4-6-18(17)29-2)26-21(25-19)27-11-13-30-14-12-27/h3-10H,11-14H2,1-2H3,(H2,22,23,24,25,26)
Standard InChI Key: OVORPEYQMNJTEM-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: 408.46 | Molecular Weight (Monoisotopic): 408.1910 | AlogP: 3.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.66 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 5.75 | CX LogP: 4.35 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.44 |
| 1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
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