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ID: ALA499343
Max Phase: Preclinical
Molecular Formula: C26H19NO5
Molecular Weight: 425.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1C(=O)O)c1cc(O)c(-c2ccccc2)c(Oc2ccccc2)c1
Standard InChI: InChI=1S/C26H19NO5/c28-22-15-18(25(29)27-21-14-8-7-13-20(21)26(30)31)16-23(32-19-11-5-2-6-12-19)24(22)17-9-3-1-4-10-17/h1-16,28H,(H,27,29)(H,30,31)
Standard InChI Key: VZUKAJYUOMNWBF-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: 425.44 | Molecular Weight (Monoisotopic): 425.1263 | AlogP: 5.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 6.22 | CX LogD: 2.80 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.44 |
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):