ID: ALA2093820
Chembl Id: CHEMBL2093820
PubChem CID: 18576630
Max Phase: Preclinical
Molecular Formula: C17H18BrN3OS2
Molecular Weight: 424.39
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82342 | CHEMBL2093820|TDR82342
Canonical SMILES: CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C17H18BrN3OS2/c1-20(2)10-5-11-21(16(22)14-8-9-15(18)23-14)17-19-12-6-3-4-7-13(12)24-17/h3-4,6-9H,5,10-11H2,1-2H3
Standard InChI Key: PMXLVPHDVKWJBM-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: 424.39 | Molecular Weight (Monoisotopic): 423.0075 | AlogP: 4.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.44 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 4.68 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -2.48 |
| 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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