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ID: ALA3398403
Max Phase: Preclinical
Molecular Formula: C19H21Cl2NO4
Molecular Weight: 398.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C19H21Cl2NO4/c1-10-12(8-16(26-10)19(2,3)4)18(25)22-15(9-17(23)24)11-5-6-13(20)14(21)7-11/h5-8,15H,9H2,1-4H3,(H,22,25)(H,23,24)
Standard InChI Key: KFZQDDRSBVXHPH-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: 398.29 | Molecular Weight (Monoisotopic): 397.0848 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.54 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.23 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.90 |
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):