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ID: ALA3398401
Max Phase: Preclinical
Molecular Formula: C19H22N2O6
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C19H22N2O6/c1-11-14(9-16(27-11)19(2,3)4)18(24)20-15(10-17(22)23)12-6-5-7-13(8-12)21(25)26/h5-9,15H,10H2,1-4H3,(H,20,24)(H,22,23)
Standard InChI Key: CXLWBDWOXGMOJR-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 26A1 308 Activities
HL-60 67320 Activities
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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: 374.39 | Molecular Weight (Monoisotopic): 374.1478 | AlogP: 3.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.68 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.05 |
References
| 1. Zhao D, Sun B, Ren J, Li F, Song S, Lv X, Hao C, Cheng M.. (2015) Synthesis and biological evaluation of 3-phenyl-3-aryl carboxamido propanoic acid derivatives as small molecule inhibitors of retinoic acid 4-hydroxylase (CYP26A1)., 23 (6): [PMID:25684424] [10.1016/j.bmc.2014.11.036] |
Source
Source(1):