ID: ALA2093833
Chembl Id: CHEMBL2093833
PubChem CID: 18580304
Max Phase: Preclinical
Molecular Formula: C21H22N6O3
Molecular Weight: 406.45
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82719 | CHEMBL2093833|TDR82719|AKOS022130772
Canonical SMILES: Cc1cccc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1
Standard InChI: InChI=1S/C21H22N6O3/c1-14-3-2-4-15(11-14)22-19-24-20(26-21(25-19)27-7-9-28-10-8-27)23-16-5-6-17-18(12-16)30-13-29-17/h2-6,11-12H,7-10,13H2,1H3,(H2,22,23,24,25,26)
Standard InChI Key: ZPUBNRFSFIVYSP-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: 406.45 | Molecular Weight (Monoisotopic): 406.1753 | AlogP: 3.23 | #Rotatable Bonds: 5 |
| 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: 12.87 | CX Basic pKa: 5.89 | CX LogP: 4.80 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.49 |
| 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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