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ID: ALA3398420
Max Phase: Preclinical
Molecular Formula: C20H17BrClN3O3
Molecular Weight: 462.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(CC(=O)O)c1cccc(Br)c1
Standard InChI: InChI=1S/C20H17BrClN3O3/c1-12-18(19(22)25(24-12)15-8-3-2-4-9-15)20(28)23-16(11-17(26)27)13-6-5-7-14(21)10-13/h2-10,16H,11H2,1H3,(H,23,28)(H,26,27)
Standard InChI Key: JXOZYSYRONBTKN-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: 462.73 | Molecular Weight (Monoisotopic): 461.0142 | AlogP: 4.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.34 | CX Basic pKa: 1.27 | CX LogP: 3.85 | CX LogD: 0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.44 |
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):