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ID: ALA3410641
Max Phase: Preclinical
Molecular Formula: C16H16O4
Molecular Weight: 272.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1
Standard InChI: InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3
Standard InChI Key: UOBGWTOQZALQPG-UHFFFAOYSA-N
Associated Targets(Human)
Krueppel-like factor 10 149 Activities
Krueppel-like factor 1 8 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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B16 5829 Activities
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Krueppel-like factor 10 13 Activities
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Molecule Features
| Natural Product: Yes | 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: 272.30 | Molecular Weight (Monoisotopic): 272.1049 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.09 | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.28 |
References
| 1. Khedkar SA, Sun X, Rigby AC, Feinberg MW.. (2015) Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation., 58 (3): [PMID:25581017] [10.1021/jm5018187] |
| 2. (2017) Use of small molecule inhibitors to klf10 for modulation of t regulatory cells and cancer immunotherapy, |
Source
Source(2):