ID: ALA2093819
Chembl Id: CHEMBL2093819
PubChem CID: 7294770
Max Phase: Preclinical
Molecular Formula: C21H23N3OS
Molecular Weight: 365.50
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82341 | CHEMBL2093819|TDR82341
Canonical SMILES: CN(C)CCCN(C(=O)/C=C/c1ccccc1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C21H23N3OS/c1-23(2)15-8-16-24(20(25)14-13-17-9-4-3-5-10-17)21-22-18-11-6-7-12-19(18)26-21/h3-7,9-14H,8,15-16H2,1-2H3/b14-13+
Standard InChI Key: CEIQDGGVIWXZKW-BUHFOSPRSA-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: 365.50 | Molecular Weight (Monoisotopic): 365.1562 | AlogP: 4.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 36.44 | Molecular Species: BASE | HBA: 4 | 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: 4.34 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.66 |
| 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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