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ID: ALA2334250
Max Phase: Preclinical
Molecular Formula: C25H21BrN2O3
Molecular Weight: 477.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCOc1ccccc1-c1cc(-c2ccc(Br)cc2)n(-c2ccccc2)n1
Standard InChI: InChI=1S/C25H21BrN2O3/c26-19-14-12-18(13-15-19)23-17-22(27-28(23)20-7-2-1-3-8-20)21-9-4-5-10-24(21)31-16-6-11-25(29)30/h1-5,7-10,12-15,17H,6,11,16H2,(H,29,30)
Standard InChI Key: IVNQICCRMDXWME-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: 477.36 | Molecular Weight (Monoisotopic): 476.0736 | AlogP: 6.21 | #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: 1.23 | CX LogP: 6.27 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.31 | 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):