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ID: ALA1394699
Max Phase: Preclinical
Molecular Formula: C11H12BrNO3S
Molecular Weight: 318.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)c1cccc(Br)c1
Standard InChI: InChI=1S/C11H12BrNO3S/c12-9-3-1-2-8(6-9)11(14)13-10-4-5-17(15,16)7-10/h1-3,6,10H,4-5,7H2,(H,13,14)
Standard InChI Key: OQJFEVJVEZCBHB-UHFFFAOYSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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PvdQ 215 Activities
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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
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Mechanisms of Action
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Properties
| Molecular Weight: 318.19 | Molecular Weight (Monoisotopic): 316.9721 | AlogP: 1.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.60 | CX LogD: 0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.90 | Np Likeness Score: -2.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):