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ID: ALA1340146
Max Phase: Preclinical
Molecular Formula: C18H18BrN3O2
Molecular Weight: 388.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C)o2)n1
Standard InChI: InChI=1S/C18H18BrN3O2/c1-11-8-14(19)4-6-16(11)20-18(23)17-7-5-15(24-17)10-22-13(3)9-12(2)21-22/h4-9H,10H2,1-3H3,(H,20,23)
Standard InChI Key: ZHLZILZVGZCQNG-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
DNA polymerase beta 23632 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities
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Glutamate NMDA receptor; GRIN1/GRIN2B 726 Activities
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Ionotropic glutamate receptor NMDA 1/2C 19 Activities
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Ionotropic glutamate receptor NMDA 1/2D 23 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Glutamate NMDA receptor 82 Activities
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Mus musculus 284745 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: 388.27 | Molecular Weight (Monoisotopic): 387.0582 | AlogP: 4.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.34 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -2.67 |
References
| 1. PubChem BioAssay data set, |
| 2. Li Z, Cai G, Fang F, Li W, Fan M, Lian J, Qiu Y, Xu X, Lv X, Li Y, Zheng R, Wang Y, Li Z, Zhang G, Liu Z, Huang Z, Zhang L.. (2021) Discovery of Novel and Potent N-Methyl-d-aspartate Receptor Positive Allosteric Modulators with Antidepressant-like Activity in Rodent Models., 64 (9.0): [PMID:33934604] [10.1021/acs.jmedchem.0c02018] |
Source
Source(2):