| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA182748
Max Phase: Preclinical
Molecular Formula: C17H13ClO5
Molecular Weight: 332.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(Cl)c(C(=O)CC(=O)C(=O)O)c2)cc1
Standard InChI: InChI=1S/C17H13ClO5/c1-23-12-5-2-10(3-6-12)11-4-7-14(18)13(8-11)15(19)9-16(20)17(21)22/h2-8H,9H2,1H3,(H,21,22)
Standard InChI Key: BNQNJWFJWZPHBK-UHFFFAOYSA-N
Associated Targets(Human)
Flap endonuclease 1 12055 Activities
DNA excision repair protein ERCC-5 64 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 332.74 | Molecular Weight (Monoisotopic): 332.0452 | AlogP: 3.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -0.34 |
References
| 1. Tumey LN, Huck B, Gleason E, Wang J, Silver D, Brunden K, Boozer S, Rundlett S, Sherf B, Murphy S, Bailey A, Dent T, Leventhal C, Harrington J, Bennani YL.. (2004) The identification and optimization of 2,4-diketobutyric acids as flap endonuclease 1 inhibitors., 14 (19): [PMID:15341951] [10.1016/j.bmcl.2004.07.028] |
Source
Source(1):