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ID: ALA473113
Max Phase: Preclinical
Molecular Formula: C31H33NO5
Molecular Weight: 499.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(OCCNCc2ccccc2O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C31H33NO5/c1-34-27-14-8-24(9-15-27)31(25-10-16-28(35-2)17-11-25,26-12-18-29(36-3)19-13-26)37-21-20-32-22-23-6-4-5-7-30(23)33/h4-19,32-33H,20-22H2,1-3H3
Standard InChI Key: ANIYXLFRLIXJHK-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 3 681 Activities
GABA transporter 2 451 Activities
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GABA transporter 4 930 Activities
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GABA transporter 1 1980 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: 499.61 | Molecular Weight (Monoisotopic): 499.2359 | AlogP: 5.52 | #Rotatable Bonds: 12 |
| Polar Surface Area: 69.18 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.28 | CX Basic pKa: 9.68 | CX LogP: 4.96 | CX LogD: 4.18 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.20 | Np Likeness Score: -0.17 |
References
| 1. Kragler A, Höfner G, Wanner KT.. (2008) Synthesis and biological evaluation of aminomethylphenol derivatives as inhibitors of the murine GABA transporters mGAT1-mGAT4., 43 (11): [PMID:18395300] [10.1016/j.ejmech.2008.01.005] |
Source
Source(1):