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ID: ALA499342
Max Phase: Preclinical
Molecular Formula: C20H14BrNO5
Molecular Weight: 428.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1C(=O)O)c1cc(O)c(Br)c(Oc2ccccc2)c1
Standard InChI: InChI=1S/C20H14BrNO5/c21-18-16(23)10-12(11-17(18)27-13-6-2-1-3-7-13)19(24)22-15-9-5-4-8-14(15)20(25)26/h1-11,23H,(H,22,24)(H,25,26)
Standard InChI Key: KOKRWKUHMXWOBY-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-ketoacyl-ACP synthase III 89 Activities
Staphylococcus aureus 210822 Activities
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Streptococcus pneumoniae 31063 Activities
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Neisseria meningitidis 411 Activities
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Escherichia coli 133304 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
| 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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Properties
| Molecular Weight: 428.24 | Molecular Weight (Monoisotopic): 427.0055 | AlogP: 4.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.55 |
References
| 1. Singh S, Soni LK, Gupta MK, Prabhakar YS, Kaskhedikar SG.. (2008) QSAR studies on benzoylaminobenzoic acid derivatives as inhibitors of beta-ketoacyl-acyl carrier protein synthase III., 43 (5): [PMID:17707951] [10.1016/j.ejmech.2007.06.018] |
Source
Source(1):