| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715206
Max Phase: Preclinical
Molecular Formula: C21H23NO3
Molecular Weight: 337.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1C)[C@H]1OCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
Standard InChI: InChI=1S/C21H23NO3/c1-12-10-17-18(11-13(12)2)22-19(16-4-3-9-25-20(16)17)14-5-7-15(8-6-14)21(23)24/h5-8,10-11,16,19-20,22H,3-4,9H2,1-2H3,(H,23,24)/t16-,19+,20-/m0/s1
Standard InChI Key: KYQFDRSFNXFVOX-DBVUQKKJSA-N
Associated Targets(Human)
Hepatocyte nuclear factor 4-alpha 301 Activities
Associated Targets(non-human)
Hepatocyte nuclear factor 4-alpha 46 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: 337.42 | Molecular Weight (Monoisotopic): 337.1678 | AlogP: 4.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.56 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: 3.19 | CX LogP: 3.85 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: 0.06 |
References
| 1. (2005) Substituted tetrahydroquinolines, phenylacetic acids and benzoic acids as hepatocyte nuclear factor 4 (hnf-4 ) modulator compounds, |
Source
Source(1):