Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA180277
Max Phase: Preclinical
Molecular Formula: C27H19NO6
Molecular Weight: 453.45
Molecule Type: Small molecule
Associated Items:
ID: ALA180277
Max Phase: Preclinical
Molecular Formula: C27H19NO6
Molecular Weight: 453.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
Standard InChI: InChI=1S/C27H19NO6/c29-25(28-23-9-5-4-8-22(23)27(32)33)19-14-15-21(17-10-12-18(13-11-17)26(30)31)24(16-19)34-20-6-2-1-3-7-20/h1-16H,(H,28,29)(H,30,31)(H,32,33)
Standard InChI Key: BBMGGUKIRRZAOE-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 453.45 | Molecular Weight (Monoisotopic): 453.1212 | AlogP: 5.79 | #Rotatable Bonds: 7 |
Polar Surface Area: 112.93 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.42 | CX Basic pKa: | CX LogP: 6.18 | CX LogD: -0.34 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -0.65 |
1. Nie Z, Perretta C, Lu J, Su Y, Margosiak S, Gajiwala KS, Cortez J, Nikulin V, Yager KM, Appelt K, Chu S.. (2005) Structure-based design, synthesis, and study of potent inhibitors of beta-ketoacyl-acyl carrier protein synthase III as potential antimicrobial agents., 48 (5): [PMID:15743201] [10.1021/jm049141s] |
2. 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] |
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