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ID: ALA3714795
Max Phase: Preclinical
Molecular Formula: C22H19NO3
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
ID: ALA3714795
Max Phase: Preclinical
Molecular Formula: C22H19NO3
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(C2Nc3ccc4ccccc4c3[C@H]3OCC[C@@H]23)cc1
Standard InChI: InChI=1S/C22H19NO3/c24-22(25)15-7-5-14(6-8-15)20-17-11-12-26-21(17)19-16-4-2-1-3-13(16)9-10-18(19)23-20/h1-10,17,20-21,23H,11-12H2,(H,24,25)/t17-,20?,21-/m0/s1
Standard InChI Key: QPAPROIOMJFPII-ZPWCZAOQSA-N
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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: 345.40 | Molecular Weight (Monoisotopic): 345.1365 | AlogP: 4.78 | #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: 4.07 | CX Basic pKa: 2.41 | CX LogP: 3.57 | CX LogD: 0.59 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: 0.13 |
1. (2005) Substituted tetrahydroquinolines, phenylacetic acids and benzoic acids as hepatocyte nuclear factor 4 (hnf-4 ) modulator compounds, |
Source(1):