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ID: ALA2331584
Max Phase: Preclinical
Molecular Formula: C27H26N2O3
Molecular Weight: 426.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(-c3ccccc3OCCCCC(=O)O)nn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C27H26N2O3/c1-20-14-16-21(17-15-20)25-19-24(28-29(25)22-9-3-2-4-10-22)23-11-5-6-12-26(23)32-18-8-7-13-27(30)31/h2-6,9-12,14-17,19H,7-8,13,18H2,1H3,(H,30,31)
Standard InChI Key: ICCHTYMOWLJBJR-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: 426.52 | Molecular Weight (Monoisotopic): 426.1943 | AlogP: 6.15 | #Rotatable Bonds: 9 |
| 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: 4.20 | CX Basic pKa: 1.26 | CX LogP: 6.46 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.85 |
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):