ID: ALA2093824
Chembl Id: CHEMBL2093824
Cas Number: 886905-92-6
PubChem CID: 18576841
Max Phase: Preclinical
Molecular Formula: C26H26N4O3S
Molecular Weight: 474.59
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82388 | 886905-92-6|2-(2-(benzylsulfonyl)-1H-benzo[d]imidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone|2-(2-phenylmethanesulfonyl-1H-1,3-benzodiazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethan-1-one|CHEMBL2093824|TDR82388|AKOS024666096|F2640-0479|2-(2-benzylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
Canonical SMILES: O=C(Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21)N1CCN(c2ccccc2)CC1
Standard InChI: InChI=1S/C26H26N4O3S/c31-25(29-17-15-28(16-18-29)22-11-5-2-6-12-22)19-30-24-14-8-7-13-23(24)27-26(30)34(32,33)20-21-9-3-1-4-10-21/h1-14H,15-20H2
Standard InChI Key: KRWRFWGIWOJIRA-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: 474.59 | Molecular Weight (Monoisotopic): 474.1726 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.43 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.72 |
| 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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