| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3410751
Max Phase: Preclinical
Molecular Formula: C9H11NO3
Molecular Weight: 181.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(CCC(=O)O)ccc1O
Standard InChI: InChI=1S/C9H11NO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4,10H2,(H,12,13)
Standard InChI Key: NAFCORCYCNQCQN-UHFFFAOYSA-N
Associated Targets(Human)
Krueppel-like factor 10 149 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 181.19 | Molecular Weight (Monoisotopic): 181.0739 | AlogP: 0.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.55 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 5.29 | CX LogP: -0.03 | CX LogD: -1.94 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.48 | Np Likeness Score: 0.62 |
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] |
Source
Source(1):