ID: ALA2093818
Chembl Id: CHEMBL2093818
PubChem CID: 7553650
Max Phase: Preclinical
Molecular Formula: C15H12ClN3O3S2
Molecular Weight: 381.87
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82320 | CHEMBL2093818|TDR82320|AB00680125-01
Canonical SMILES: COc1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nn1
Standard InChI: InChI=1S/C15H12ClN3O3S2/c1-22-14-8-6-12(17-18-14)10-2-4-11(5-3-10)19-24(20,21)15-9-7-13(16)23-15/h2-9,19H,1H3
Standard InChI Key: IKCGNKLHTKOOOL-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: 381.87 | Molecular Weight (Monoisotopic): 381.0009 | AlogP: 3.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.18 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.17 | CX Basic pKa: 1.18 | CX LogP: 3.45 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -2.51 |
| 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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