| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4470637
Max Phase: Preclinical
Molecular Formula: C20H18ClFN4O4
Molecular Weight: 432.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)c(F)c1
Standard InChI: InChI=1S/C20H18ClFN4O4/c1-11-10-25(6-7-26(11)13-3-4-14(21)15(22)9-13)19(28)18(27)23-12-2-5-16-17(8-12)30-20(29)24-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,27)(H,24,29)/t11-/m1/s1
Standard InChI Key: JKOVWGCUEFOAQC-LLVKDONJSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
Associated Targets(non-human)
Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (915 Activities)
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Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (68 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 432.84 | Molecular Weight (Monoisotopic): 432.1001 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 1.02 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.99 |
References
| 1. Anan K, Masui M, Tazawa A, Tomida M, Haga Y, Kume M, Yamamoto S, Shinohara S, Tsuji H, Shimada S, Yagi S, Hasebe N, Kai H.. (2019) Discovery of NR2B-selective antagonists via scaffold hopping and pharmacokinetic profile optimization., 29 (9): [PMID:30833109] [10.1016/j.bmcl.2019.02.017] |
Source
Source(1):