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ID: ALA2334245
Max Phase: Preclinical
Molecular Formula: C23H17ClN2O3
Molecular Weight: 404.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
Standard InChI: InChI=1S/C23H17ClN2O3/c24-17-12-10-16(11-13-17)21-14-20(25-26(21)18-6-2-1-3-7-18)19-8-4-5-9-22(19)29-15-23(27)28/h1-14H,15H2,(H,27,28)
Standard InChI Key: BDGKQNCUMRLDPN-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid binding protein adipocyte 764 Activities
Fatty acid binding protein muscle 214 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: 404.85 | Molecular Weight (Monoisotopic): 404.0928 | AlogP: 5.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 1.23 | CX LogP: 5.58 | CX LogD: 2.29 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.24 |
References
| 1. Beniyama Y, Matsuno K, Miyachi H.. (2013) Structure-guided design, synthesis and in vitro evaluation of a series of pyrazole-based fatty acid binding protein (FABP) 3 ligands., 23 (6): [PMID:23395658] [10.1016/j.bmcl.2013.01.054] |
Source
Source(1):