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ID: ALA4071408
Max Phase: Preclinical
Molecular Formula: C23H23BrN4O4
Molecular Weight: 499.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C2=NN(CC3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N
Standard InChI: InChI=1S/C23H23BrN4O4/c1-12-5-15(6-13(2)22(12)25)23-17-10-19-18(30-3-4-31-19)7-14(17)8-21(29)28(26-23)11-16-9-20(24)27-32-16/h5-7,10,16H,3-4,8-9,11,25H2,1-2H3
Standard InChI Key: AUEHVKZCUPPOIK-UHFFFAOYSA-N
Associated Targets(Human)
GRIA4 Tclin Glutamate receptor ionotropic, AMPA 4 (256 Activities)
GRIA3 Tclin Glutamate receptor ionotropic, AMPA 3 (127 Activities)
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GRIA1 Tclin Glutamate receptor ionotropic, AMPA 1 (277 Activities)
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GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 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: 499.37 | Molecular Weight (Monoisotopic): 498.0903 | AlogP: 3.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.02 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.65 | Np Likeness Score: -0.30 |
References
| 1. Espahbodinia M, Ettari R, Wen W, Wu A, Shen YC, Niu L, Grasso S, Zappalà M.. (2017) Development of novel N-3-bromoisoxazolin-5-yl substituted 2,3-benzodiazepines as noncompetitive AMPAR antagonists., 25 (14): [PMID:28571973] [10.1016/j.bmc.2017.05.036] |
Source
Source(1):