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N-(2,4-Dichloro-benzoyl)-benzenesulfonamide
ID: ALA181855
Chembl Id: CHEMBL181855
PubChem CID: 9968373
Max Phase: Preclinical
Molecular Formula: C13H9Cl2NO3S
Molecular Weight: 330.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C13H9Cl2NO3S/c14-9-6-7-11(12(15)8-9)13(17)16-20(18,19)10-4-2-1-3-5-10/h1-8H,(H,16,17)
Standard InChI Key: TXHQSKPOVJIXCS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
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: 330.19 | Molecular Weight (Monoisotopic): 328.9680 | AlogP: 3.11 | #Rotatable Bonds: 3 |
Polar Surface Area: 63.24 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 4.23 | CX Basic pKa: ┄ | CX LogP: 3.63 | CX LogD: 2.69 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.94 | Np Likeness Score: -1.66 |
References
1. Mader MM, Shih C, Considine E, Dios AD, Grossman CS, Hipskind PA, Lin HS, Lobb KL, Lopez B, Lopez JE, Cabrejas LM, Richett ME, White WT, Cheung YY, Huang Z, Reilly JE, Dinn SR.. (2005) Acyl sulfonamide anti-proliferatives. Part 2: activity of heterocyclic sulfonamide derivatives., 15 (3): [PMID:15664824] [10.1016/j.bmcl.2004.11.041] |
2. Lobb KL, Hipskind PA, Aikins JA, Alvarez E, Cheung YY, Considine EL, De Dios A, Durst GL, Ferritto R, Grossman CS, Giera DD, Hollister BA, Huang Z, Iversen PW, Law KL, Li T, Lin HS, Lopez B, Lopez JE, Cabrejas LM, McCann DJ, Molero V, Reilly JE, Richett ME, Shih C, Teicher B, Wikel JH, White WT, Mader MM.. (2004) Acyl sulfonamide anti-proliferatives: benzene substituent structure-activity relationships for a novel class of antitumor agents., 47 (22): [PMID:15481975] [10.1021/jm030594r] |