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1,3-bis(naphthalen-2-ylsulfonyl)-1,3-dihydro-2H-imidazol-2-one
ID: ALA4549601
Chembl Id: CHEMBL4549601
PubChem CID: 155543561
Max Phase: Preclinical
Molecular Formula: C23H16N2O5S2
Molecular Weight: 464.52
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: O=c1n(S(=O)(=O)c2ccc3ccccc3c2)ccn1S(=O)(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C23H16N2O5S2/c26-23-24(31(27,28)21-11-9-17-5-1-3-7-19(17)15-21)13-14-25(23)32(29,30)22-12-10-18-6-2-4-8-20(18)16-22/h1-16H
Standard InChI Key: XDWHAQBEOHIXHN-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 464.52 | Molecular Weight (Monoisotopic): 464.0501 | AlogP: 3.43 | #Rotatable Bonds: 4 |
Polar Surface Area: 95.21 | Molecular Species: ┄ | HBA: 7 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.45 | CX LogD: 4.45 |
Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.65 |
References
1. Sittihan S, Jumpathong W, Sopha P, Ruchirawat S.. (2020) Synthesis and antitumor activity of bis(arylsulfonyl)dihydroimidazolinone derivatives., 30 (1): [PMID:31704206] [10.1016/j.bmcl.2019.126776] |