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ID: ALA2334249
Max Phase: Preclinical
Molecular Formula: C26H24N2O3
Molecular Weight: 412.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(-c3ccccc3OCCCC(=O)O)nn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C26H24N2O3/c1-19-13-15-20(16-14-19)24-18-23(27-28(24)21-8-3-2-4-9-21)22-10-5-6-11-25(22)31-17-7-12-26(29)30/h2-6,8-11,13-16,18H,7,12,17H2,1H3,(H,29,30)
Standard InChI Key: COBLVXOZDMAXII-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: 412.49 | Molecular Weight (Monoisotopic): 412.1787 | AlogP: 5.76 | #Rotatable Bonds: 8 |
| 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: 4.25 | CX Basic pKa: 1.26 | CX LogP: 6.02 | CX LogD: 3.02 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -0.95 |
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):